Sofosbuvir impurity J , CAS No.1334513-10-8

CAS: 1334513-10-8 Cat. No.: S650421 Summenformel: C₂₂H₃₀FN₄O₈P Molekulargewicht: 528.47 PubChem CID: 56649065

Synonyms

DTXSID601114757 | Sofosbuvir impurity J | 1334513-10-8 | SCHEMBL20390630 | HY-I0975 | propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Sofosbuvir impurity J, an diastereoisomer of Sofosbuvir, is the impurity of Sofosbuvir. Sofosbuvir (PSI-7977) is an inhibitor of HCV RNA replication, demonstrates potent anti-hepatitis C virus activity.

Form:Solid

IC50& Target:HCV

Specifications

Synonyme

DTXSID601114757 | Sofosbuvir impurity J | 1334513-10-8 | SCHEMBL20390630 | HY-I0975 | propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Biochemische und physiologische Mechanismen

Sofosbuvir impurity J, an diastereoisomer of Sofosbuvir, is the impurity of Sofosbuvir. Sofosbuvir (PSI-7977) is an inhibitor of HCV RNA replication, demonstrates potent anti-hepatitis C virus activity.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

Kanonisches Lächeln

CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=NC2=O)N)(C)F)O)OC3=CC=CC=C3

IUPAC Name

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

InChIKey

JMTNHBQFZOWQKE-IQWMDFIBSA-N

INCHI

1S/C22H30FN4O8P/c1-13(2)33-19(29)14(3)26-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)27-11-10-17(24)25-21(27)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,26,31)(H2,24,25,30)/t14-,16+,18+,20+,22+,36-/m0/s1

Isomere SMILES

C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=NC2=O)N)(C)F)O)OC3=CC=CC=C3

Alternative CAS-Nummer

1334513-10-8

PubChem CID

56649065

Molekulargewicht

528.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Klasse Pyrimidine nucleosides
      • Subclass Pyrimidine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Klasse: Pyrimidine nucleosides
• Subclass: Pyrimidine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2'-deoxyribonucleosides
• Alternative Parents: Alpha amino acid esters Alanine and derivatives Phosphoric diester monoamides Phenoxy compounds Pyrimidones Aminopyrimidines and derivatives Organic phosphoramides Imidolactams Hydropyrimidines Oxolanes Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Fluorohydrins Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Alkyl fluorides Organofluorides Organic oxides Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Alpha-amino acid ester - Alanine or derivatives - Alpha-amino acid or derivatives - Phenoxy compound - Phosphoric diester monoamide - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Organic phosphoric acid derivative - Phosphoric acid ester - Monocyclic benzene moiety - Imidolactam - Organic phosphoric acid amide - Benzenoid - Pyrimidine - Heteroaromatic compound - Oxolane - Carboxylic acid ester - Fluorohydrin - Amino acid or derivatives - Halohydrin - Secondary alcohol - Azacycle - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Beschreibung: 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

Data sources

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.

DOI: 10.1186/s13321-016-0174-y

Zugehörige Ziele (menschlich)

Huh-7 (12904 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zugehörige Ziele (nicht menschlich)

NS5B Hepatitis C virus NS5B RNA-dependent RNA polymerase (3026 Activities)

Discover Target: NS5B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 528.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 528.179 Da
• Monoisotopic Mass: 528.179 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 928.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

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 1334513-10-8, the molecular formula is C22H30FN4O8P, and the molecular weight is 528.47 g/mol. InChIKey JMTNHBQFZOWQKE-IQWMDFIBSA-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.