4-[3-[(4-oxidanyl-6-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoic acid

Systemtic Name: 4-[3-[(4-oxidanyl-6-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoic acid Openeye Name: 4-[3-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoic acid CAS Name: 4-[[3-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[3-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoic acid Traditional Name: 4-[3-[(4-hydroxy-6-keto-1H-pyrimidin-2-yl)thio]propanoylamino]benzoic acid Formula: C14H13N3O5S MolecularWeight: 335.33512

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC(=O)CCSC2=NC(=CC(=O)N2)O

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)CCSC2=NC(=CC(=O)N2)O

InChI

InChI=1S/C14H13N3O5S/c18-10(15-9-3-1-8(2-4-9)13(21)22)5-6-23-14-16-11(19)7-12(20)17-14/h1-4,7H,5-6H2,(H,15,18)(H,21,22)(H2,16,17,19,20)