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

Systemtic Name: 3-[(6-azanyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[(6-amino-4-oxo-1H-pyrimidin-2-yl)thio]methyl]benzoic acid IUPAC Name: 3-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(6-amino-4-keto-1H-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C12H11N3O3S MolecularWeight: 277.29904

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H11N3O3S/c13-9-5-10(16)15-12(14-9)19-6-7-2-1-3-8(4-7)11(17)18/h1-5H,6H2,(H,17,18)(H3,13,14,15,16)