Sofosbuvir-d 6 is the deuterium labeled Sofosbuvir. Sofosbuvir (PSI-7977) is an active inhibitor of HCV RNA replication in the HCV replicon assay, demonstrates potent anti-hepatitis C virus (HCV) activity.
Form:Solid
Spécifications
Spécifications et pureté
≥98%
Mécanismes biochimiques et physiologiques
Sofosbuvir-d 6 is the deuterium labeled Sofosbuvir. Sofosbuvir (PSI-7977) is an active inhibitor of HCV RNA replication in the HCV replicon assay, demonstrates potent anti-hepatitis C virus (HCV) activity.
Conditions de stockage de stockage
Store at -20°C
Expédié en
Ice chest + Ice pads
Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.
This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
External Descriptors
Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Certificats (CoA, COO, BSE/TSE et tableau d'analyse)
C of A & Other Certificates(BSE/TSE, COO):
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Application Protocols
The following generalized protocols illustrate common research uses of Sofosbuvir-d6 as an LC–MS/MS internal standard. Adjust to your method and regulatory SOPs. These are guidance only, not item-specific specs.
Preparation of internal standard (IS) stock
Dissolve Sofosbuvir-d6 in anhydrous DMSO to a convenient concentration for your calibration range. Vortex to dissolve; sonicate briefly if needed. Aliquot into amber vials and store at −20°C.
Calibration curve and QC samples
Spike a fixed volume of IS working solution into blank matrix (e.g., plasma) prior to extraction at a constant level across standards and QCs. Prepare analyte calibrators separately. Maintain IS:analyte ratio within your instrument’s linear dynamic range.
Sample extraction (examples)
Protein precipitation: Add 3–4 volumes of cold acetonitrile containing the IS to the sample, vortex, centrifuge, and inject supernatant after dilution if needed.
SPE: Condition cartridges, load sample with IS, wash with aqueous organic, elute with acetonitrile or methanol, dry, and reconstitute in initial mobile phase.
LC–MS/MS acquisition
Use co-elution of analyte and IS to correct for matrix effects. Monitor +6 Da transitions for IS. Verify absence of cross-talk between channels.
QA checks
Assess carryover, recovery, matrix factor, and stability (bench-top, autosampler, freeze–thaw) with IS present.
Document final parameters in your validated method.
Biological Roles
Biochemical context (general, literature for sofosbuvir chemotype; not a medical claim)
Sofosbuvir is a phosphoramidate (ProTide) prodrug of a 2′-fluoro-2′-methyluridine monophosphate; intracellular enzymatic processing reveals the monophosphate, which is subsequently converted to the triphosphate nucleotide analog.
The active triphosphate acts as a non-obligate chain terminator for viral RNA-dependent RNA polymerases in biochemical assays. The -d6 label does not alter the biochemical target but aids analytical detection.
Role of deuteration
Six deuterium atoms provide a +6 Da mass shift for LC–MS/MS quantitation, enabling co-elution with minimal chromatographic isotope effect while avoiding interference with the unlabeled analyte’s M+ isotopes.
Carbon–deuterium bonds are resistant to exchange under routine bioanalytical conditions, preserving label integrity through extraction and chromatography.
Research utility
ADME pathway mapping in vitro (microsomes, S9, cytosol) by monitoring labeled parent and downstream metabolites.
Stability studies in plasma and buffer to benchmark sample handling conditions.
Note: This product is for research use only. It is not intended for diagnostic, therapeutic, or other human/veterinary use.
Buffer Applications
This product is not a buffering reagent. It does not serve as an acid–base buffer component in typical biochemical assays.
Practical note
When preparing working solutions for LC–MS/MS, buffers (e.g., ammonium formate/acetate at low millimolar concentrations) may be used in the mobile phase. Select volatile buffers compatible with ESI to avoid ion suppression.
Control pH to limit phosphoramidate hydrolysis; mildly acidic mobile phases (e.g., 0.1% formic acid) are commonly employed for stability and ionization efficiency.
For buffer recipes and pH ranges, refer to standard LC–MS mobile phase guidelines rather than this compound-specific entry.
Green Alternatives
Although Sofosbuvir-d6 is a specialty analytical standard rather than a process solvent or bulk reagent, greener choices can be made in its handling and analysis.
Solvent considerations (general)
Prefer acetonitrile over chlorinated solvents for sample preparation and LC–MS mobile phases.
Use aqueous-organic gradients (e.g., water with 0.1% formic acid and acetonitrile) instead of purely organic systems when method sensitivity allows.
Minimize DMSO volumes by preparing higher-concentration stocks and aliquoting precisely.
Waste minimization
Employ microflow or UHPLC methods to reduce solvent consumption per run.
Pool calibration curves across batches where validation permits to decrease standard preparation frequency.
Comparison (general guidance)
Methanol vs acetonitrile: Methanol is renewable and lower toxicity but may increase ester hydrolysis; acetonitrile offers better stability for ProTide esters and sharper peaks, at the cost of petrochemical origin.
IPA vs MeCN as strong solvent for SPE wash/elution: IPA is greener but can be less volatile and may impact recovery; evaluate trade-offs empirically.
Packaging and storage
Choose amber vials to reduce light exposure and avoid repeat thaw cycles that drive waste. Consolidate runs to use single-thaw aliquots.
Adopt institutionally approved green-chemistry practices consistent with analytical performance requirements.
Pharmaceutical Uses
No therapeutic or clinical use is claimed or supported for this product.
Research/formulation context (general for isotope-labeled standards)
Bioanalytical internal standard: Used in method development and validation for quantifying sofosbuvir in preclinical samples, process streams, and formulation studies by LC–MS/MS.
Process monitoring: Tracing extraction recovery, adsorption losses, and matrix effects during sample prep (protein precipitation, SPE, LLE).
Stability-indicating assays: Reference standard for forced-degradation studies (acid/base, heat, light) to evaluate degradation pathways of the unlabeled API under development conditions.
Pharmacopeial status
No pharmacopeial monograph for this isotope-labeled variant is implied. For regulatory submissions, document source, CoA specifications (purity and isotopic enrichment), and analytical methods used to qualify the standard.
This material is supplied strictly for research use only and is not for use in humans or for manufacturing of clinical materials without appropriate qualification.
Physical Properties
Item-specific physico-chemical specifications are not provided for this catalog entry.
Item-specific values (Product Data)
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Melting point, boiling point, density, refractive index, UV cutoff, water/peroxide/metal limits: Not specified for this item; refer to CoA/Spec Sheet.
General/literature guidance for sofosbuvir chemotype (not item-specific specs)
Physical state: Typically a white to off-white solid for the unlabeled parent; deuteration does not materially change macroscopic appearance.
Solubility: Parent sofosbuvir is practically insoluble in water and soluble in polar aprotic solvents such as DMSO and DMF; sparingly to moderately soluble in methanol and acetonitrile. Deuteration generally does not markedly alter solubility trends.
Partitioning: ProTide masking confers moderate lipophilicity relative to nucleotides; deuteration slightly increases mass but negligibly affects logP.
Stability: The aryloxy phosphoramidate is moisture- and base-sensitive; prolonged exposure to aqueous basic media may cause hydrolysis to phosphate derivatives. Acidic alcohols can also promote cleavage. Protect from moisture.
Spectral features: Deuterated analogs present characteristic +6 Da isotopic shift in MS. 1H NMR signals corresponding to deuterated positions are attenuated/absent; 31P NMR shows a single P(V) signal for intact ProTide.
Always consult the item’s specific CoA/SDS for definitive physical specifications.
Quality and Grades
Item-specific grade/purity (Product Data)
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Interpreting typical grades for isotopically labeled small molecules (general guidance)
Research grade: Suitable for discovery, bioanalytical, and method-development work; often accompanied by identity confirmation (NMR, HRMS) and purity by HPLC/LC-MS.
Isotopic enrichment: For “-d6” materials, vendors commonly report deuterium incorporation (atom% D and labeling pattern) and chemical purity separately. These two metrics are distinct: high chemical purity can coexist with sub-quantitative isotopic enrichment.
Residual solvents/water/UV baseline: For LC–MS internal standards, low non-volatile residues and low UV background are desirable; specific limits must be checked on the CoA for this item.
What to check on receipt (best practice)
Certificate of Analysis for: chemical purity (% area by HPLC), isotopic enrichment (%D, position(s) of deuteration), residual solvent, water content, and analytical methods. Confirm structural identity by HRMS showing +6 Da shift versus unlabeled.
If used as an LC–MS internal standard, verify absence of unlabeled or partially deuterated isotopologues at levels that could bias quantitation under your method conditions.
If a specific quality grade or specification is required by your SOP (e.g., LC–MS grade, isotopic enrichment ≥98% D), request and confirm via the item’s CoA before use.
Reaction and Applications
This material is primarily used as a stable-isotope internal standard or tracer rather than as a synthetic reagent.
Research/analytical applications (general; extend manufacturer intent of research use)
LC–MS/MS internal standard for quantifying sofosbuvir in biological matrices (plasma, serum, tissue homogenate) and in formulation/impurity studies.
Metabolic tracing for qualitative assessment of ProTide activation pathways (e.g., esterases, phosphoramidases) by following +6 Da mass shift in metabolites.
Recovery and matrix-effect studies during method validation (extraction efficiency, ion suppression) using isotopically matched behavior.
Practical tips
Prepare concentrated anhydrous DMSO stock; aliquot to minimize freeze–thaw and atmospheric moisture exposure.
For bioanalytical method development, match the elution and ionization behavior of the analyte by using identical chromatographic conditions; monitor potential H/D exchange at acidic or basic extremes (generally minimal for carbon-deuterium labels but verify).
When assessing hydrolysis or activation kinetics, control pH strictly and use quench solvents (e.g., cold acetonitrile) to arrest reactions prior to injection.
Not typically used in
Classical synthetic transformations or as a coupling partner; the molecule is densely functionalized and sensitive to hydrolysis.
All uses are for research purposes only. No clinical or therapeutic applications are implied.
Reaction Conditions
As an analytical standard, Sofosbuvir-d6 is rarely subjected to synthetic reactions. The following are general conditions relevant to its handling in analytical workflows and stability studies (literature/practice-based guidance; not item-specific specs):
Stock solution preparation
Solvent: Anhydrous DMSO is commonly used. Alternative: acetonitrile or methanol if immediate use is planned.
Concentration: Select based on method linearity; filter through 0.2 µm PTFE if particulate is present.
Stability studies and quenching
Hydrolysis tests: Incubate in buffered aqueous media at desired pH and temperature; quench with cold acetonitrile (3–4× volume) to precipitate proteins and halt reaction.
Light/heat: Protect from light; avoid >40°C unless intentionally stress-testing.
LC–MS/MS detection
Ionization: Positive ESI is commonly employed for the parent; monitor characteristic +6 Da precursor/product-ion transitions vs unlabeled.
Mobile phases: Water with 0.1% formic acid (A) and acetonitrile or methanol (B). Volatile ammonium salts (e.g., 2–10 mM ammonium formate) can enhance peak shape.
Expected observations
Minimal H/D exchange for non-exchangeable C–D labels under neutral to mildly acidic conditions.
Progressive loss of ProTide masking under basic or enzymatic conditions, forming downstream phosphate species with altered retention and MS behavior.
Always validate conditions on small scale before routine use.
Safety and Handling
GHS/Regulatory (Product Data)
Signal word: Not specified for this item; refer to SDS.
Hazard statements, pictograms, classification: Not specified for this item; refer to SDS.
General laboratory handling (for ProTide nucleotides; guidance only)
Avoid inhalation of dust and contact with skin/eyes. Use in a chemical fume hood or ventilated enclosure.
Recommended PPE: Lab coat, safety glasses or face shield, and appropriate chemical-resistant gloves (e.g., nitrile). Change gloves frequently to avoid permeation by DMSO solutions.
Incompatibilities: Moisture, strong bases (risk of phosphoramidate cleavage), strong acids/alcohols under prolonged contact (ester hydrolysis), strong oxidizers.
Hygroscopicity: The phosphoramidate can be moisture sensitive; keep containers tightly closed with desiccant where practical.
First aid (overview; defer to SDS):
Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing. Seek medical attention if irritation persists.
Inhalation: Move to fresh air; seek medical advice if symptoms occur.
Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
Spill/cleanup: Avoid dust formation. Collect solids by gentle sweeping; for solutions, absorb with inert material. Dispose according to institutional and local regulations.
Special notes: Although deuteration does not change toxicological class, isotope-labeled standards are typically used at low concentrations; nevertheless, treat as potentially harmful. Do not use for human or veterinary applications.
Always consult and follow the product-specific SDS for authoritative safety information.
Solvent Selection
Sofosbuvir-d6 is typically handled as a solid and prepared as concentrated stock solutions for analytical use.
General solubility profile (literature/general for sofosbuvir chemotype; not item-specific specs)
Polar aprotic solvents (recommended): DMSO, DMF, and acetonitrile typically dissolve the ProTide effectively.
Alcohols: Methanol and ethanol can dissolve at moderate levels but may promote slow ester exchange/hydrolysis on extended exposure.
Water/buffers: Parent sofosbuvir is practically insoluble in water; aqueous miscibility is commonly achieved by first preparing a DMSO stock then diluting into buffer with surfactant or organic cosolvent.
Selection guidance
Bioanalytical standards: Prepare 1–10 mg/mL DMSO stocks (concentration per method), aliquot, and dilute into 50–80% acetonitrile/water or methanol/water for LC–MS calibration curves.
Stability considerations: Limit time in basic aqueous media; avoid prolonged heating in alcoholic solvents.
Quick comparison (general)
DMSO: Highest solvating power; excellent for stock solutions, but can plasticize gloves—handle carefully.
Acetonitrile: LC–MS compatible, volatile; good for working solutions and mobile phases.
Methanol: LC–MS compatible; may increase hydrolysis risk relative to MeCN at elevated temperature.
Use the solvent system validated for your analytical method; verify with small-scale tests.
Storage and Reconstitution
Item-specific storage and shipping (Product Data)
Storage conditions: Store at −20°C.
Shipped in: Ice chest + ice pads.
General best practices for this compound class (guidance; not item-specific specs)
Keep container tightly closed under dry, inert atmosphere if possible. Include desiccant inside the secondary container to limit moisture ingress.
Protect from light; use amber glass vials for stock solutions.
Avoid repeated freeze–thaw cycles. Prepare single-use aliquots of solid or stock solution.
Reconstitution guidance
Solvents: Anhydrous DMSO is recommended for primary stock solutions. For LC–MS working solutions, dilute into acetonitrile/water or methanol/water immediately prior to use.
Filtration: If particulate is observed after dissolution, pass through a 0.2 µm PTFE syringe filter.
Stability: Monitor for signs of hydrolysis (new peaks in LC–MS, changes in 31P NMR). Discard aliquots showing significant degradation.
Handling timeline suggestions
Solid at −20°C: Stable for the shelf-life indicated on the CoA (not specified here).
Solutions: Use chilled autosampler storage when feasible; verify solution stability in your matrix (bench-top and autosampler) during method validation.
Refer to the product’s CoA/SDS for any additional item-specific recommendations.
Structure and Identity
Sofosbuvir-d6 is a stable-isotope–labeled analog of the nucleotide prodrug sofosbuvir, incorporating six deuterium atoms for mass spectrometric discrimination.
Item-specific identifiers (Product Data)
CAS: 1868135-06-1
PubChem CID: 92044384
InChIKey: 349946 (as provided; full InChIKey not specified for this item; refer to CoA/Spec Sheet)
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Structural features (general/literature description of sofosbuvir chemotype; not item-specific specs)
Nucleoside scaffold: Uracil base on a 2′-modified ribose (2′-fluoro, 2′-methyl) typical of the 2′-deoxy-2′-α-fluoro-β-C-methyluridine lineage.
ProTide phosphoramidate: A phenyl phosphoramidate bearing an amino acid ester (L-alanine) and an isopropyl ester, forming an aryloxy phosphoramidate “ProTide” mask on the monophosphate.
Isotopic label: Six hydrogens replaced by deuterium (2H); exact labeling positions vary by supplier design and should be confirmed on the CoA/SDS or isotope pattern from HRMS.
2D structure in words (general): A uracil base is N-linked to a ribose-like ring that carries 2′-F and 2′-Me substituents; the 5′-oxygen is bonded to a phenoxy phosphoramidate bearing an L-alaninyl isopropyl ester moiety.
Synthetic Utility
Sofosbuvir-d6 is not typically employed as a building block due to its high functionalization and sensitivity of the phosphoramidate moiety. However, it has utility in mechanistic and analytical chemistry.
Analytical/synthetic interface (general)
Mechanistic probes: The deuterium label allows discrimination of parent compound vs. degradants in mixture analysis, aiding studies of ProTide activation (ester hydrolysis, P–N vs P–O cleavage pathways).
Reaction monitoring: In stability or forced-degradation experiments, labeled material helps resolve co-eluting impurities by MS, supporting peak assignment during method development.
Transformations to avoid (practical)
Strong basic conditions (risk of phosphoramidate cleavage and epimerization at phosphorus).
Prolonged exposure to nucleophiles (amines, thiols) or alcohols under catalytic conditions that can transesterify or displace at phosphorus.
If derivatization is required (rare)
Use mild, rapid derivatizations (e.g., silylation of peripheral hydroxyls in non-aqueous media) with careful control to prevent ProTide unmasking. Validate integrity by 31P NMR and LC–MS.
In most labs, this compound serves as a labeled reference, not as a synthetic intermediate.
Target Specificity
Target specificity data (e.g., antibody clone, epitope, species reactivity) do not apply to this small-molecule analytical standard.
Context (general)
In biochemical terms, the unlabeled parent sofosbuvir’s active triphosphate engages viral RNA-dependent RNA polymerases in vitro; however, this product listing provides no item-specific target-binding data. Such biochemical target information is not equivalent to antibody specificity and is beyond the scope of catalog specifications.
No target specificity claims are made for this item.
Foire aux questions
What is the purity of this product?
This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.
How should this product be stored?
Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.
How is this product shipped?
This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 1868135-06-1, the molecular formula is C22H23D6FN3O9P, and the molecular weight is 535.49 g/mol. InChIKey TTZHDVOVKQGIBA-FMYNZQRGSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.
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