Molecule ID: 445213

IUPAC Name: 6-[[(4R,5R)-4-(hydroxymethyl)-5-methyl-2,6-dioxo-1,3-diazinan-5-yl]methyl]-5-methyl-1H-pyrimidine-2,4-dione

Description: The molecule is a pyrimidone that is thymine which is substituted at position 6 by a [(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl group. It is a pyrimidone and a primary alcohol. It derives from a thymine.

SMILES: Cc1c(O)nc(O)nc1C[C@@]1(C)C(O)=NC(O)=N[C@H]1CO

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

InChI: InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: -1.9