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

Systemtic Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-(3-chlorobenzyl)-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]xanthine Formula: C26H30ClN6O2+ MolecularWeight: 494.0084

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCCC4=CC=CC=C4)CC5=CC(=CC=C5)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCCC4=CC=CC=C4)CC5=CC(=CC=C5)Cl

InChI

InChI=1S/C26H29ClN6O2/c1-30-23-22(24(34)29-26(30)35)33(18-20-9-5-11-21(27)17-20)25(28-23)32-15-13-31(14-16-32)12-6-10-19-7-3-2-4-8-19/h2-5,7-9,11,17H,6,10,12-16,18H2,1H3,(H,29,34,35)/p+1