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

Systemtic Name: 3-butyl-7-ethyl-8-[[4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[4-(m-tolyl)piperazin-1-yl]methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[4-(3-methylphenyl)-1-piperazinyl]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[4-(m-tolyl)piperazino]methyl]xanthine Formula: C23H32N6O2 MolecularWeight: 424.53918

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3CCN(CC3)C4=CC=CC(=C4)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3CCN(CC3)C4=CC=CC(=C4)C)CC

InChI

InChI=1S/C23H32N6O2/c1-4-6-10-29-21-20(22(30)25-23(29)31)28(5-2)19(24-21)16-26-11-13-27(14-12-26)18-9-7-8-17(3)15-18/h7-9,15H,4-6,10-14,16H2,1-3H3,(H,25,30,31)