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

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

Isomeric SMILES

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

InChI

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