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

Systemtic Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione Openeye Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-isobutyl-3-methyl-purine-2,6-dione CAS Name: 8-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione IUPAC Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-isobutyl-3-methyl-xanthine Formula: C21H28ClN6O2+ MolecularWeight: 431.93902

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

Isomeric SMILES

CC(C)CN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C21H27ClN6O2/c1-14(2)12-28-17(23-19-18(28)20(29)24-21(30)25(19)3)13-26-7-9-27(10-8-26)16-6-4-5-15(22)11-16/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,24,29,30)/p+1