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

Systemtic Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-purine-2,6-dione CAS Name: 8-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-xanthine Formula: C24H26ClN6O2+ MolecularWeight: 465.95524

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl)CC5=CC=CC=C5

InChI

InChI=1S/C24H25ClN6O2/c1-28-22-21(23(32)27-24(28)33)31(15-17-6-3-2-4-7-17)20(26-22)16-29-10-12-30(13-11-29)19-9-5-8-18(25)14-19/h2-9,14H,10-13,15-16H2,1H3,(H,27,32,33)/p+1