1-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(3-phenylpropyl)purin-8-yl]methyl]piperidin-1-ium-4-carboxamide

Systemtic Name: 1-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(3-phenylpropyl)purin-8-yl]methyl]piperidin-1-ium-4-carboxamide Openeye Name: 1-[[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]methyl]piperidin-1-ium-4-carboxamide CAS Name: 1-[[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)-8-purinyl]methyl]-4-piperidin-1-iumcarboxamide IUPAC Name: 1-[[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]methyl]piperidin-1-ium-4-carboxamide Traditional Name: 1-[[2,6-diketo-1,3-dimethyl-7-(3-phenylpropyl)purin-8-yl]methyl]piperidin-1-ium-4-carboxamide Formula: C23H31N6O3+ MolecularWeight: 439.53064

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCC(CC3)C(=O)N)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCC(CC3)C(=O)N)CCCC4=CC=CC=C4

InChI

InChI=1S/C23H30N6O3/c1-26-21-19(22(31)27(2)23(26)32)29(12-6-9-16-7-4-3-5-8-16)18(25-21)15-28-13-10-17(11-14-28)20(24)30/h3-5,7-8,17H,6,9-15H2,1-2H3,(H2,24,30)/p+1