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

Systemtic Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[4-(3-chlorobenzyl)piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)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)CC4=CC(=CC=C4)Cl)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC(=CC=C4)Cl)CCCC5=CC=CC=C5

InChI

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