1-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]pyridin-1-ium-3-carboxylate

Systemtic Name: 1-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]pyridin-1-ium-3-carboxylate Openeye Name: 1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxylate CAS Name: 1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-pyridin-1-iumcarboxylate IUPAC Name: 1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxylate Traditional Name: 1-(2,6-diketo-1,3-dimethyl-7H-purin-8-yl)pyridin-1-ium-3-carboxylate Formula: C13H11N5O4 MolecularWeight: 301.25754

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)[N+]3=CC=CC(=C3)C(=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)[N+]3=CC=CC(=C3)C(=O)[O-]

InChI

InChI=1S/C13H11N5O4/c1-16-9-8(10(19)17(2)13(16)22)14-12(15-9)18-5-3-4-7(6-18)11(20)21/h3-6H,1-2H3,(H-,14,15,19,20,21)