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

Systemtic Name: 3-methyl-7-(3-oxidanylpropyl)-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-(3-hydroxypropyl)-3-methyl-purine-2,6-dione CAS Name: 7-(3-hydroxypropyl)-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-(3-hydroxypropyl)-3-methylpurine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-(3-hydroxypropyl)-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)CCCO

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O3/c1-24-19-18(20(29)23-21(24)30)27(8-5-13-28)17(22-19)15-26-11-9-25(10-12-26)14-16-6-3-2-4-7-16/h2-4,6-7,28H,5,8-15H2,1H3,(H,23,29,30)/p+1