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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(2-oxidanylidenepropyl)purine-2,6-dione Openeye Name: 7-acetonyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-purine-2,6-dione CAS Name: 8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione IUPAC Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione Traditional Name: 7-acetonyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-xanthine Formula: C21H27N6O4+ MolecularWeight: 427.47688

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CC(=O)CN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C21H26N6O4/c1-14(28)12-27-17(22-19-18(27)20(29)23-21(30)24(19)2)13-25-8-10-26(11-9-25)15-4-6-16(31-3)7-5-15/h4-7H,8-13H2,1-3H3,(H,23,29,30)/p+1