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

Systemtic Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-xanthine Formula: C25H28ClN6O2+ MolecularWeight: 479.98182

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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)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl)CCC5=CC=CC=C5

InChI

InChI=1S/C25H27ClN6O2/c1-29-23-22(24(33)28-25(29)34)32(11-10-18-6-3-2-4-7-18)21(27-23)17-30-12-14-31(15-13-30)20-9-5-8-19(26)16-20/h2-9,16H,10-15,17H2,1H3,(H,28,33,34)/p+1