2-[(6-azanyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-benzimidazole-5-carboxylic acid

Systemtic Name: 2-[(6-azanyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-benzimidazole-5-carboxylic acid Openeye Name: 2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-benzimidazole-5-carboxylic acid CAS Name: 2-[[(6-amino-4-oxo-1H-pyrimidin-2-yl)thio]methyl]-3H-benzimidazole-5-carboxylic acid IUPAC Name: 2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-benzimidazole-5-carboxylic acid Traditional Name: 2-[[(6-amino-4-keto-1H-pyrimidin-2-yl)thio]methyl]-3H-benzimidazole-5-carboxylic acid Formula: C13H11N5O3S MolecularWeight: 317.32314

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1C(=O)O)NC(=N2)CSC3=NC(=O)C=C(N3)N

Isomeric SMILES

C1=CC2=C(C=C1C(=O)O)NC(=N2)CSC3=NC(=O)C=C(N3)N

InChI

InChI=1S/C13H11N5O3S/c14-9-4-11(19)18-13(17-9)22-5-10-15-7-2-1-6(12(20)21)3-8(7)16-10/h1-4H,5H2,(H,15,16)(H,20,21)(H3,14,17,18,19)