8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenacyl-purine-2,6-dione

Systemtic Name: 8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenacyl-purine-2,6-dione Openeye Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenacyl-purine-2,6-dione CAS Name: 8-[[4-(5-chloro-2-methylphenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-phenacylpurine-2,6-dione IUPAC Name: 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenacylpurine-2,6-dione Traditional Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenacyl-xanthine Formula: C26H28ClN6O3+ MolecularWeight: 507.99192

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)Cl)N2CC[NH+](CC2)CC3=NC4=C(N3CC(=O)C5=CC=CC=C5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)N2CC[NH+](CC2)CC3=NC4=C(N3CC(=O)C5=CC=CC=C5)C(=O)NC(=O)N4C

InChI

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