Molecule ID: 50942

IUPAC Name: 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

Description: The molecule is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has a role as a bronchodilator agent, an antitussive and an anti-asthmatic drug. It derives from a 7H-xanthine.

SMILES: Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O

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

InChI: InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

Molecular Properties:
- Polar Surface Area: 76.9 Ų
- LogP: -0.9