Molecule ID: 53312479

IUPAC Name: [(2R,3R,4R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate

Description: The molecule is a member of the class of cytidines that is a metabolite of the drug capecitabine. It has a role as a marine xenobiotic metabolite. It is an organofluorine compound, a member of cytidines and an acetate ester.

SMILES: CC(=O)O[C@@H]1[C@@H](C)OC(n2cc(F)c(=N)nc2O)[C@@H]1OC(C)=O

SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][C][O][C][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=N][N][=C][Ring1][Branch2][O][C@@H1][Ring1][#C][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12?/m1/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: -0.7