Molecule ID: 25051

IUPAC Name: (2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol

Description: The molecule is an organic heterotricyclic compound resulting from the formal condensation of the oxo group of cytidine to the 2' position with loss of water to give the corresponding cyclic ether. A prodrug, it is metabolised to the antineoplastic agent cytarabine, so is used to maintain a more constant antineoplastic action. It has a role as a prodrug, an antimetabolite and an antineoplastic agent. It is an organic heterotricyclic compound and a diol. It is a conjugate base of an ancitabine(1+).

SMILES: N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12

SELFIES: [N][=C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch2][Ring1][N]

InChI: InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1

Molecular Properties:
- Polar Surface Area: 98.4 Ų
- LogP: -2.4