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

Systemtic Name: 1-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]piperidin-1-ium-4-carboxamide Openeye Name: 1-[(7-benzyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)methyl]piperidin-1-ium-4-carboxamide CAS Name: 1-[[1,3-dimethyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]methyl]-4-piperidin-1-iumcarboxamide IUPAC Name: 1-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidin-1-ium-4-carboxamide Traditional Name: 1-[(7-benzyl-2,6-diketo-1,3-dimethyl-purin-8-yl)methyl]piperidin-1-ium-4-carboxamide Formula: C21H27N6O3+ MolecularWeight: 411.47748

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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)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCC(CC3)C(=O)N)CC4=CC=CC=C4

InChI

InChI=1S/C21H26N6O3/c1-24-19-17(20(29)25(2)21(24)30)27(12-14-6-4-3-5-7-14)16(23-19)13-26-10-8-15(9-11-26)18(22)28/h3-7,15H,8-13H2,1-2H3,(H2,22,28)/p+1