2'-Deoxycytidine-3'-monophosphate - ≥97% , CAS No.6220-63-9

CAS: 6220-63-9 Cat. No.: D985587 PubChem CID: 12309192

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(C(OC1N2C=CC(=NC2=O)N)CO)OP(=O)(O)O
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• InChIKey: FVSAHFFHPOLBLL-SHYZEUOFSA-N
• INCHI: 1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)OP(=O)(O)O
• PubChem CID: 12309192

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Ribonucleoside 3'-phosphates

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Ribonucleoside 3'-phosphates
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Ribonucleoside 3'-phosphates
• Alternative Parents: Pyrimidones Monoalkyl phosphates Aminopyrimidines and derivatives Primary aromatic amines Imidolactams Hydropyrimidines Oxolanes Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Ribonucleoside 3'-phosphate - Aminopyrimidine - Pyrimidone - Monoalkyl phosphate - Hydropyrimidine - Organic phosphoric acid derivative - Phosphoric acid ester - Primary aromatic amine - Pyrimidine - Alkyl phosphate - Imidolactam - Oxolane - Heteroaromatic compound - Oxacycle - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Primary amine - Primary alcohol - Organic oxide - Alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.
• 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

Chemical and Physical Properties

• Molecular Weight: 307.200 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 307.057 Da
• Monoisotopic Mass: 307.057 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 502.000
• 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: 1