Molecule ID: 5353365

IUPAC Name: 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

Description: The molecule is caffeine substituted at its 8-position by an (E)-3-chlorostyryl group. It has a role as an adenosine A2A receptor antagonist and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a trimethylxanthine and a member of monochlorobenzenes. It derives from a caffeine.

SMILES: Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O

SELFIES: [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][=C][Branch1][=C][/C][=C][/C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][=C][C][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O]

InChI: InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+

Molecular Properties:
- Polar Surface Area: 58.4 Ų
- LogP: 2.5