Molecule ID: 119184

IUPAC Name: (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile

Description: The molecule is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxycytidine having a cyano group in the 2'-position. It is the active metabolite of the anti-cancer drug, sapacitabine which is currently in clinical development for the treatment of hematologic malignancies and solid tumors. It has a role as an antineoplastic agent, a drug metabolite and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and a nitrile.

SMILES: N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=N)nc1O

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

InChI: InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: -2.4