7-butyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione

Systemtic Name: 7-butyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione Openeye Name: 7-butyl-3-methyl-8-[4-(m-tolylmethyl)piperazin-1-yl]purine-2,6-dione CAS Name: 7-butyl-3-methyl-8-[4-[(3-methylphenyl)methyl]-1-piperazinyl]purine-2,6-dione IUPAC Name: 7-butyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione Traditional Name: 7-butyl-3-methyl-8-[4-(3-methylbenzyl)piperazino]xanthine Formula: C22H30N6O2 MolecularWeight: 410.5126

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3CCN(CC3)CC4=CC=CC(=C4)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3CCN(CC3)CC4=CC=CC(=C4)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H30N6O2/c1-4-5-9-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-12-10-26(11-13-27)15-17-8-6-7-16(2)14-17/h6-8,14H,4-5,9-13,15H2,1-3H3,(H,24,29,30)