Molecule ID: 447628

IUPAC Name: 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-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 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a pyrimidone, a carbobicyclic compound, a C-glycosyl pyrimidine, a primary alcohol and a secondary alcohol. It derives from a thymine.

SMILES: Cc1cn([C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(=O)nc1O

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

InChI: InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1

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