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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-xanthine Formula: C26H31N6O3+ MolecularWeight: 475.56274

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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)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)CCC5=CC=CC=C5

InChI

InChI=1S/C26H30N6O3/c1-29-24-23(25(33)28-26(29)34)32(13-12-19-6-4-3-5-7-19)22(27-24)18-30-14-16-31(17-15-30)20-8-10-21(35-2)11-9-20/h3-11H,12-18H2,1-2H3,(H,28,33,34)/p+1