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

Systemtic Name: 7-butyl-8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-purine-2,6-dione Openeye Name: 7-butyl-8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-purine-2,6-dione CAS Name: 7-butyl-8-[4-[(3-chlorophenyl)methyl]-1-piperazinyl]-3-methylpurine-2,6-dione IUPAC Name: 7-butyl-8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-butyl-8-[4-(3-chlorobenzyl)piperazino]-3-methyl-xanthine Formula: C21H27ClN6O2 MolecularWeight: 430.93108

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27ClN6O2/c1-3-4-8-28-17-18(25(2)21(30)24-19(17)29)23-20(28)27-11-9-26(10-12-27)14-15-6-5-7-16(22)13-15/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,24,29,30)