3-[(6-oxidanylidene-3,7-dihydropurin-2-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 3-[(6-oxidanylidene-3,7-dihydropurin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(6-oxo-3,7-dihydropurin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[(6-oxo-3,7-dihydropurin-2-yl)thio]methyl]benzoic acid IUPAC Name: 3-[(6-oxo-3,7-dihydropurin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(6-keto-3,7-dihydropurin-2-yl)thio]methyl]benzoic acid Formula: C13H10N4O3S MolecularWeight: 302.3085

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CSC2=NC(=O)C3=C(N2)N=CN3)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CSC2=NC(=O)C3=C(N2)N=CN3)C(=O)O

InChI

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