sodium 1-(1,3-dimethyl-6-oxidanidyl-2-oxidanylidene-purin-8-yl)pyridin-1-ium-3-carboxylate

Systemtic Name: sodium 1-(1,3-dimethyl-6-oxidanidyl-2-oxidanylidene-purin-8-yl)pyridin-1-ium-3-carboxylate Openeye Name: sodium 1-(1,3-dimethyl-6-oxido-2-oxo-purin-8-yl)pyridin-1-ium-3-carboxylate CAS Name: sodium 1-(1,3-dimethyl-6-oxido-2-oxo-8-purinyl)-3-pyridin-1-iumcarboxylate IUPAC Name: sodium 1-(1,3-dimethyl-6-oxido-2-oxopurin-8-yl)pyridin-1-ium-3-carboxylate Traditional Name: sodium 1-(2-keto-1,3-dimethyl-6-oxido-purin-8-yl)pyridin-1-ium-3-carboxylate Formula: C13H10N5NaO4 MolecularWeight: 323.23937

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C2C(=NC(=N2)[N+]3=CC=CC(=C3)C(=O)[O-])N(C1=O)C)[O-].[Na+]

Isomeric SMILES

CN1C(=C2C(=NC(=N2)[N+]3=CC=CC(=C3)C(=O)[O-])N(C1=O)C)[O-].[Na+]

InChI

InChI=1S/C13H11N5O4.Na/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);/q;+1/p-1