chempirical

5-Aza-2′-deoxycytidine

C8H12N4O4CAS 2353-33-5228.21 g/mol

Open in Covalent MOL file
HNNNOHOHOOHN
AlcoholEtherPhenol

Properties

Molecular formula
C8H12N4O4
Molar mass
228.21 g/mol
Exact mass
228.0859 Da
Melting point
198–199 °C (decomposes)
logP
-1.90Crippen estimate
Polar surface area
124.5 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
2
Stereocentres
R, S, Rin SMILES atom order

Identifiers

CAS number
2353-33-5
SMILES
N=c1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1
InChIKey
XAUDJQYHKZQPEU-KVQBGUIXSA-N
InChI
InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all
  • 1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-
  • s-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-
  • 4-Amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one
  • 5-Azadeoxycytidine
  • 2-Desoxy-5-azacytidine
  • 2′-Deoxy-5-azacytidine
  • Decitabine
  • NSC 127716
  • DAC
  • Dacogen
  • β-Decitabine
  • 5-Aza-2-deoxycytidine
  • 4-Amino-1-(2-deoxy-β-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one
  • A 2232
  • NSC127716

Work with 5-Aza-2′-deoxycytidine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Deoxycytidine951-77-965 % similar 5-Bromo-2′-deoxycytidine1022-79-362 % similar 5-Fluoro-2′-deoxycytidine10356-76-062 % similar 2′-Deoxycytidine hydrochloride3992-42-562 % similar Ibacitabine611-53-062 % similar 5-Methyl-2′-deoxycytidine838-07-362 % similar Azacytidine320-67-261 % similar Deoxyguanosine961-07-957 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook