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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C21H28N6O3/c1-4-9-27-17(22-19-18(27)20(28)23-21(29)24(19)2)14-25-10-12-26(13-11-25)15-5-7-16(30-3)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,23,28,29)/p+1