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

Systemtic Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione Openeye Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione CAS Name: 8-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione IUPAC Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione Traditional Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacyl-xanthine Formula: C26H28ClN6O3+ MolecularWeight: 507.99192

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl)CC(=O)C5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl)CC(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H27ClN6O3/c1-29-24-23(25(35)30(2)26(29)36)33(16-21(34)18-7-4-3-5-8-18)22(28-24)17-31-11-13-32(14-12-31)20-10-6-9-19(27)15-20/h3-10,15H,11-14,16-17H2,1-2H3/p+1