4-[(4-oxidanylidene-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(4-oxidanylidene-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(4-oxo-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[(4-oxo-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio]methyl]benzoic acid IUPAC Name: 4-[(4-oxo-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(4-keto-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio]methyl]benzoic acid Formula: C19H14N4O3S MolecularWeight: 378.40446

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C(=O)C3=C(NN=C3)N=C2SCC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)N2C(=O)C3=C(NN=C3)N=C2SCC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C19H14N4O3S/c24-17-15-10-20-22-16(15)21-19(23(17)14-4-2-1-3-5-14)27-11-12-6-8-13(9-7-12)18(25)26/h1-10H,11H2,(H,20,22)(H,25,26)