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

Systemtic Name: 3-[2-[(6-azanyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 3-[[2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid CAS Name: 3-[[2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 3-[[2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 3-[[2-[(6-amino-4-keto-1H-pyrimidin-2-yl)thio]acetyl]amino]benzoic acid Formula: C13H12N4O4S MolecularWeight: 320.32378

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=O)CSC2=NC(=O)C=C(N2)N)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC(=O)CSC2=NC(=O)C=C(N2)N)C(=O)O

InChI

InChI=1S/C13H12N4O4S/c14-9-5-10(18)17-13(16-9)22-6-11(19)15-8-3-1-2-7(4-8)12(20)21/h1-5H,6H2,(H,15,19)(H,20,21)(H3,14,16,17,18)