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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)xanthine Formula: C27H33N6O3+ MolecularWeight: 489.58932

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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)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)CCCC5=CC=CC=C5

InChI

InChI=1S/C27H32N6O3/c1-30-25-24(26(34)29-27(30)35)33(14-6-9-20-7-4-3-5-8-20)23(28-25)19-31-15-17-32(18-16-31)21-10-12-22(36-2)13-11-21/h3-5,7-8,10-13H,6,9,14-19H2,1-2H3,(H,29,34,35)/p+1