Capecitabine, DNA synthesis inhibitor

Key facts

CAS number

154361-50-9

Purity

>99%

Form

Solid

form

Molecular weight

359.35 Da

Molecular formula

C₁₅H₂₂FN₃O₆

PubChem

60953

Nature

Synthetic

Solubility

Soluble in DMSO to 100 mM

Soluble in ethanol to 100 mM

Biochemical name

Capecitabine

Biological description

Selective, novel oral fluoropyrimidine carbamate. Prodrug of 5-Fluorouracil (ab142387). Anticancer agent. Active in vitro and in vivo.

Canonical smiles

CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O

Isomeric smiles

CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O

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

InChiKey

GAGWJHPBXLXJQN-UORFTKCHSA-N

IUPAC Name

pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate