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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(3-oxidanylpropyl)purine-2,6-dione Openeye Name: 7-(3-hydroxypropyl)-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-purine-2,6-dione CAS Name: 7-(3-hydroxypropyl)-8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-3-methylpurine-2,6-dione IUPAC Name: 7-(3-hydroxypropyl)-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methylpurine-2,6-dione Traditional Name: 7-(3-hydroxypropyl)-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-xanthine Formula: C21H29N6O4+ MolecularWeight: 429.49276

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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)CCCO

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O4/c1-24-19-18(20(29)23-21(24)30)27(8-3-13-28)17(22-19)14-25-9-11-26(12-10-25)15-4-6-16(31-2)7-5-15/h4-7,28H,3,8-14H2,1-2H3,(H,23,29,30)/p+1