Molecule ID: 445212

IUPAC Name: 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione

Description: The molecule is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 2-pro-S, 4-pro-S and 5-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a carbobicyclic compound, a primary alcohol, a secondary alcohol, a C-glycosyl pyrimidine and a pyrimidone. It derives from a thymine.

SMILES: Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)nc1O

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

InChI: InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: -0.5