4-[[1-(phenylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[1-(phenylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[[1-(phenylmethyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)thio]methyl]benzoic acid Formula: C20H16N4O2S MolecularWeight: 376.43164

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)SCC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)SCC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C20H16N4O2S/c25-20(26)16-8-6-15(7-9-16)12-27-19-17-10-23-24(18(17)21-13-22-19)11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,25,26)