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

Systemtic Name: 7-ethyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-ethyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-ethyl-8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-ethyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-ethyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-xanthine Formula: C21H29N6O3+ MolecularWeight: 413.49336

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C21H28N6O3/c1-5-27-17(22-19-18(27)20(28)24(3)21(29)23(19)2)14-25-10-12-26(13-11-25)15-6-8-16(30-4)9-7-15/h6-9H,5,10-14H2,1-4H3/p+1