Status : experimental

Chemical Classification

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.

Pyrimidine 2′-deoxyribonucleosides

Organic compounds

Nucleosides, nucleotides, and analogues

Pyrimidine nucleosides

Pyrimidine 2′-deoxyribonucleosides

Calculated Property

kind Value Source
logP -1.9 ALOGPS
logS -1.2 ALOGPS
Water Solubility 1.59e+01 g/l ALOGPS
logP -1.9 ChemAxon
IUPAC Name 4-amino-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one ChemAxon
Traditional IUPAC Name 2′-deoxycytidine ChemAxon
Molecular Weight 227.2172 ChemAxon
Monoisotopic Weight 227.090605919 ChemAxon
SMILES NC1=NC(=O)N(C=C1)[C@H]1C[C@@H](O)[C@H](CO)O1 ChemAxon
Molecular Formula C9H13N3O4 ChemAxon
InChI InChI=1S/C9H13N3O4/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)/t5-,6+,8-/m1/s1 ChemAxon
Polar Surface Area (PSA) 108.38 ChemAxon
Refractivity 53.03 ChemAxon
Polarizability 21.54 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 13.89 ChemAxon
pKa (strongest basic) -0.0012 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Class B acid phosphatase : in Escherichia coli (strain K12)
  • Thymidine kinase 2, mitochondrial : in Human
  • Deoxycytidine kinase : in Human