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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-purine-2,6-dione CAS Name: 8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-xanthine Formula: C25H29N6O3+ MolecularWeight: 461.53616

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)CC5=CC=CC=C5

InChI

InChI=1S/C25H28N6O3/c1-28-23-22(24(32)27-25(28)33)31(16-18-6-4-3-5-7-18)21(26-23)17-29-12-14-30(15-13-29)19-8-10-20(34-2)11-9-19/h3-11H,12-17H2,1-2H3,(H,27,32,33)/p+1