chempirical

Gemcitabine hydrochloride

C9H12ClF2N3O4CAS 122111-03-9299.66 g/mol

Open in Covalent MOL file
HClHNNOOHOHFFOHN
AlcoholAlkyl halideEtherPhenol

Properties

Molecular formula
C9H12ClF2N3O4
Molar mass
299.66 g/mol
Exact mass
299.0484 Da
Melting point
287–292 °C
logP
-0.62Crippen estimate
Polar surface area
111.6 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
2
Stereocentres
R, R, Rin SMILES atom order

Identifiers

CAS number
122111-03-9
SMILES
Cl.N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(O)n1
InChIKey
OKKDEIYWILRZIA-OSZBKLCCSA-N
InChI
InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1

Weigh it out

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

Names and synonyms

8 names
  • Cytidine, 2′-deoxy-2′,2′-difluoro-, hydrochloride (1:1)
  • Cytidine, 2′-deoxy-2′,2′-difluoro-, monohydrochloride
  • LY 188011 hydrochloride
  • Gemzar
  • Gemsar
  • Gemcitera
  • GEMORAL
  • 2′-Deoxy-2′,2′-difluorocytidine monohydrochloride

Work with Gemcitabine hydrochloride

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

Gemcitabine95058-81-494 % similar 2′-Deoxy-2′-fluoro-2′-C-methylcytidine817204-33-471 % similar 2′-Deoxycytidine hydrochloride3992-42-561 % similar Cytarabine hydrochloride69-74-960 % similar Deoxycytidine951-77-956 % similar Cytarabine147-94-454 % similar Cytidine65-46-354 % similar 2′-Deoxy-2′-fluorocytidine10212-20-153 % similar

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

Elsewhere

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