2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]sulfanyl]pyridine-3-carboxylic acid

Systemtic Name: 2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]sulfanyl]pyridine-3-carboxylic acid Openeye Name: 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]pyridine-3-carboxylic acid CAS Name: 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)thio]-3-pyridinecarboxylic acid IUPAC Name: 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]pyridine-3-carboxylic acid Traditional Name: 2-[(2,6-diketo-1,3-dimethyl-7H-purin-8-yl)thio]nicotinic acid Formula: C13H11N5O4S MolecularWeight: 333.32254

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SC3=C(C=CC=N3)C(=O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SC3=C(C=CC=N3)C(=O)O

InChI

InChI=1S/C13H11N5O4S/c1-17-8-7(10(19)18(2)13(17)22)15-12(16-8)23-9-6(11(20)21)4-3-5-14-9/h3-5H,1-2H3,(H,15,16)(H,20,21)