4-[(6-oxidanylidene-3,7-dihydropurin-8-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(6-oxidanylidene-3,7-dihydropurin-8-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(6-oxo-3,7-dihydropurin-8-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[(6-oxo-3,7-dihydropurin-8-yl)thio]methyl]benzoic acid IUPAC Name: 4-[(6-oxo-3,7-dihydropurin-8-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(6-keto-3,7-dihydropurin-8-yl)thio]methyl]benzoic acid Formula: C13H10N4O3S MolecularWeight: 302.3085

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=NC3=C(N2)C(=O)N=CN3)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CSC2=NC3=C(N2)C(=O)N=CN3)C(=O)O

InChI

InChI=1S/C13H10N4O3S/c18-11-9-10(14-6-15-11)17-13(16-9)21-5-7-1-3-8(4-2-7)12(19)20/h1-4,6H,5H2,(H,19,20)(H2,14,15,16,17,18)