2′-Deoxycytidine hydrochloride - ≥99% , CAS No.3992-42-5

CAS: 3992-42-5 Cat. No.: D121845 Molecular Weight: 263.68 Beilstein Registry Number: 3576124 EC Number: 223-639-9 PubChem CID: 107488

GRADE & PURITY ≥99%

Synonyms

dC.HCl | MLS001332443 | SCHEMBL552284 | 1,3,5-tris(2-hydroxyethyl)-1,3,5-triazine-2,4,6-(1h, 3h, 5h)-trione | CCG-103180 | Pharmakon1600-01505983 | 2'-Deoxycytidine monohydrochloride;Deoxycytidine hydrochloride;NSC 83251 | 2'-Deoxycytidine hydrochloride,

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

dC.HCl | MLS001332443 | SCHEMBL552284 | 1, 3, 5-tris(2-hydroxyethyl)-1, 3, 5-triazine-2, 4, 6-(1h, 3h, 5h)-trione | CCG-103180 | Pharmakon1600-01505983 | 2'-Deoxycytidine monohydrochloride;Deoxycytidine hydrochloride;NSC 83251 | 2'-Deoxycytidine hydrochloride,

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Pyrimidine deoxyribonucleoside, a component of deoxyribonucleic acid. Similar to the ribonucleoside cytidine, but with one hydroxyl group removed from the 2' position.", 'Purity': '> 99%

Storage

Room temperature, Argon charged

Shipped In

Normal

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488187411
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187411
• Canonical Smiles: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O.Cl
• IUPAC Name: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
• InChIKey: LTKCXZGFJFAPLY-OERIEOFYSA-N
• INCHI: 1S/C9H13N3O4.ClH/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1H/t5-,6+,8+;/m0./s1
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O.Cl
• WGK Germany: 3
• PubChem CID: 107488
• Molecular Weight: 263.68
• Beilstein: 3576124
• Reaxy-Rn: 3576124

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Pyrimidine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2'-deoxyribonucleosides
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Imidolactams Hydropyrimidines Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Tetrahydrofuran - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Hydrochloride - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Associated Targets(Human)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Specific Rotation[α]: 57°C
• Melt Point(°C): 170°C
• Molecular Weight: 263.680 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 263.067 Da
• Monoisotopic Mass: 263.067 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 355.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 2

XLogP3

References

1. Qian Wang, Huanshun Yin, Yunlei Zhou, Jun Wang, Shiyun Ai.  (2021)  Photoelectrochemical biosensor for 5-formylcytosine deoxyribonucleoside detection based on BiIO4-WS2/CuO ternary heterojunction.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2021.130019]