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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)CCOC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)CCOC

InChI

InChI=1S/C21H28N6O3/c1-24-19-18(20(28)23-21(24)29)27(12-13-30-2)17(22-19)15-26-10-8-25(9-11-26)14-16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3,(H,23,28,29)/p+1