Molecule ID: 5230730

IUPAC Name: 8-chloro-1,3-dimethyl-2-oxopurin-6-olate

Description: The molecule is the anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline. It is a conjugate base of an 8-chlorotheophylline.

SMILES: Cn1c2nc(Cl)nc-2c([O-])n(C)c1=O

SELFIES: [C][N][C][=N][C][Branch1][C][Cl][=N][C][Ring1][=Branch1][=C][Branch1][C][O-1][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/h13H,1-2H3/p-1

Molecular Properties:
- Polar Surface Area: 71.3 Ų
- LogP: 0.7