Molecule ID: 57782

IUPAC Name: 1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione

Description: The molecule is a dimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1,3 and 7 by a 5-hydroxyhexyl group, methyl group and methyl group, respectively. It is a secondary alcohol and a dimethylxanthine.

SMILES: CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O

SELFIES: [C][C][Branch1][C][O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O]

InChI: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3

Molecular Properties:
- Polar Surface Area: 78.7 Ų
- LogP: 0.7