8-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 8-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-3,7-dimethyl-purine-2,6-dione CAS Name: 8-[4-(diphenylmethyl)-1-piperazin-4-iumyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-3,7-dimethylpurine-2,6-dione Traditional Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-3,7-dimethyl-xanthine Formula: C24H27N6O2+ MolecularWeight: 431.51018

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1N3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)N(C(=O)NC2=O)C

Isomeric SMILES

CN1C2=C(N=C1N3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)N(C(=O)NC2=O)C

InChI

InChI=1S/C24H26N6O2/c1-27-20-21(28(2)24(32)26-22(20)31)25-23(27)30-15-13-29(14-16-30)19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,26,31,32)/p+1