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

Systemtic Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-[4-(3-chlorobenzyl)piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C24H26ClN6O2+ MolecularWeight: 465.95524

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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)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC(=CC=C4)Cl)CC5=CC=CC=C5

InChI

InChI=1S/C24H25ClN6O2/c1-28-21-20(22(32)27-24(28)33)31(16-17-6-3-2-4-7-17)23(26-21)30-12-10-29(11-13-30)15-18-8-5-9-19(25)14-18/h2-9,14H,10-13,15-16H2,1H3,(H,27,32,33)/p+1