chempirical

5-Bromo-2′-deoxycytidine

C9H12BrN3O4CAS 1022-79-3306.12 g/mol

Open in Covalent MOL file
HNNOHNOHOHOBr
AlcoholAryl halideEtherPhenol

Properties

Molecular formula
C9H12BrN3O4
Molar mass
306.12 g/mol
Exact mass
305.0011 Da
logP
-0.53Crippen estimate
Polar surface area
111.6 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
2
Stereocentres
R, S, Rin SMILES atom order

Identifiers

CAS number
1022-79-3
SMILES
N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
InChIKey
KISUPFXQEHWGAR-RRKCRQDMSA-N
InChI
InChI=1S/C9H12BrN3O4/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

3 names
  • Cytidine, 5-bromo-2′-deoxy-
  • 5-Bromodeoxycytidine
  • NSC 61765

Work with 5-Bromo-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

5-Fluoro-2′-deoxycytidine10356-76-073 % similar Ibacitabine611-53-073 % similar 5-Methyl-2′-deoxycytidine838-07-373 % similar 5-Aza-2′-deoxycytidine2353-33-562 % similar Deoxycytidine951-77-960 % similar Bromodeoxyuridine59-14-360 % similar 2′-Deoxycytidine hydrochloride3992-42-557 % similar 5-Chloro-2′-deoxyuridine50-90-849 % similar

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

Elsewhere

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