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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)CCC5=CC=CC=C5

InChI

InChI=1S/C27H32N6O3/c1-29-25-24(26(34)30(2)27(29)35)33(14-13-20-7-5-4-6-8-20)23(28-25)19-31-15-17-32(18-16-31)21-9-11-22(36-3)12-10-21/h4-12H,13-19H2,1-3H3/p+1