Molecule ID: 10661

IUPAC Name: 8-chloro-1,3-dimethyl-7H-purine-2,6-dione

Description: The molecule is 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. It has a role as a central nervous system stimulant. It is a member of purines and an organochlorine compound. It is a conjugate acid of an 8-chlorotheophylline(1-).

SMILES: Cn1c(=O)c2nc(Cl)[nH]c2n(C)c1=O

SELFIES: [C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][Cl][NH1][C][=Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O]

InChI: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

Molecular Properties:
- Polar Surface Area: 69.3 Ų
- LogP: 0.9