chempirical

Capecitabine-2',3'-cyclic carbonate

C16H20FN3O7CAS 921769-65-5385.35 g/mol

Open in Covalent MOL file
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Aryl halideCarbamateCarbonateEther

Properties

Molecular formula
C16H20FN3O7
Molar mass
385.35 g/mol
Exact mass
385.1285 Da
logP
1.94Crippen estimate
Polar surface area
118.0 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
6
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
921769-65-5
SMILES
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@H]3[C@@H]([C@H](O2)C)OC(=O)O3
InChIKey
VTAMAYSBXXKQPB-UORFTKCHSA-N
InChI
InChI=1S/C16H20FN3O7/c1-3-4-5-6-24-15(22)19-12-9(17)7-20(14(21)18-12)13-11-10(8(2)25-13)26-16(23)27-11/h7-8,10-11,13H,3-6H2,1-2H3,(H,18,19,21,22)/t8-,10-,11-,13-/m1/s1

Weigh it out

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Names and synonyms

1 names
  • 2',3'-O-Carbonyl-5'-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine

Work with Capecitabine-2',3'-cyclic carbonate

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

2′,3′-Di-O-acetyl-5′-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine162204-20-859 % similar 5'-Deoxy-5-fluoro-N4-(2-methyl-1-butyloxycarbonyl)cytidine910129-15-657 % similar Capecitabine154361-50-949 % similar 5′-Deoxy-2′,3′-di-O-acetyl-5-fluorocytidine161599-46-838 % similar Doxifluridine3094-09-536 % similar

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

Elsewhere

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