chempirical

Capecitabine

C15H22FN3O6CAS 154361-50-9359.35 g/mol

Open in Covalent MOL file
OOHNNONOOHHOF
AlcoholAryl halideEther

Properties

Molecular formula
C15H22FN3O6
Molar mass
359.35 g/mol
Exact mass
359.1493 Da
Melting point
88–89 °C
logP
0.77Crippen estimate
Polar surface area
126.4 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
6
Stereocentres
R, R, S, Rin SMILES atom order

Identifiers

CAS number
154361-50-9
SMILES
CCCCCOC(O)=Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey
GAGWJHPBXLXJQN-UORFTKCHSA-N
InChI
InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1

Weigh it out

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

Names and synonyms

19 names · show all
  • Cytidine, 5′-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]-
  • Carbamic acid, [1-(5-deoxy-β-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl]-, pentyl ester
  • 5′-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine
  • Ro 09-1978/000
  • Ro 09-1978
  • 5′-Deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine
  • Xeloda
  • Capecitibine
  • Capecytabine
  • Capiibine
  • Captabin
  • N4-Pentyloxycarbonyl-5′-deoxy-5-fluorocytidine
  • Capacetrine
  • Ecansya
  • Capecitabine medac
  • Capecitabine accord
  • Capecitabine teva
  • Xeltabin
  • Capecitabine SUN

Work with Capecitabine

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)cytidine162204-20-871 % similar Doxifluridine3094-09-556 % similar 5′-Deoxy-5-fluorocytidine66335-38-443 % similar 5-Fluorouridine316-46-141 % similar Carmofur61422-45-534 % similar 5-Methyluridine1463-10-133 % similar 1-β-D-Arabinofuranosyl-5-methyl-2,4(1H,3H)-pyrimidinedione605-23-233 % similar N4-Acetylcytidine3768-18-133 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook