Ibacitabine

C9H12IN3O4CAS 611-53-0353.12 g/mol

Open in Covalent MOL file
HNNOHNOHOHOI
AlcoholAryl halideEtherPhenol

Properties

Molecular formula
C9H12IN3O4
Molar mass
353.12 g/mol
Exact mass
352.9873 Da
Melting point
185–188 °C
logP
-0.69Crippen estimate
Polar surface area
111.6 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
2
Stereocentres
R, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
611-53-0
SMILES
N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey
WEVJJMPVVFNAHZ-RRKCRQDMSA-N
InChI
InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Cytidine, 2′-deoxy-5-iodo-
  • 2′-Deoxy-5-iodocytidine
  • 5-Iodo-2′-deoxycytidine
  • 5-Iododeoxycytidine
  • NSC 527083

Work with Ibacitabine

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

5-Methyl-2'-deoxycytidine838-07-376 % similar 5-Bromo-2′-deoxycytidine1022-79-373 % similar 5-Fluoro-2'-deoxycytidine10356-76-073 % similar 5-Aza-2′-deoxycytidine2353-33-562 % similar Deoxycytidine951-77-960 % similar 5-Iodo-2′-deoxyuridine54-42-260 % similar 2′-Deoxycytidine hydrochloride3992-42-557 % similar 7-Deaza-7-iodo-2'-deoxyadenosine166247-63-852 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia