4-[2-(6-oxidanylidene-2-sulfanylidene-3H-purin-9-yl)propanoylamino]benzoic acid

Systemtic Name: 4-[2-(6-oxidanylidene-2-sulfanylidene-3H-purin-9-yl)propanoylamino]benzoic acid Openeye Name: 4-[2-(6-oxo-2-thioxo-3H-purin-9-yl)propanoylamino]benzoic acid CAS Name: 4-[[1-oxo-2-(6-oxo-2-sulfanylidene-3H-purin-9-yl)propyl]amino]benzoic acid IUPAC Name: 4-[2-(6-oxo-2-sulfanylidene-3H-purin-9-yl)propanoylamino]benzoic acid Traditional Name: 4-[2-(6-keto-2-thioxo-3H-purin-9-yl)propanoylamino]benzoic acid Formula: C15H13N5O4S MolecularWeight: 359.35982

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C(=O)O)N2C=NC3=C2NC(=S)NC3=O

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)C(=O)O)N2C=NC3=C2NC(=S)NC3=O

InChI

InChI=1S/C15H13N5O4S/c1-7(12(21)17-9-4-2-8(3-5-9)14(23)24)20-6-16-10-11(20)18-15(25)19-13(10)22/h2-7H,1H3,(H,17,21)(H,23,24)(H2,18,19,22,25)