Molecule ID: 1329

IUPAC Name: 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione

Description: The molecule is an oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. It has a role as an adenosine A1 receptor antagonist and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It derives from a 7H-xanthine.

SMILES: CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCC)c1=O

SELFIES: [C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][NH1][C][=Ring1][#Branch2][N][Branch1][Ring2][C][C][C][C][Ring2][Ring1][C][=O]

InChI: InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)

Molecular Properties:
- Polar Surface Area: 69.3 Ų
- LogP: 4.0