3-[5-(4-methylphenyl)-4-oxidanylidene-1-phenyl-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylpropanoic acid

Systemtic Name: 3-[5-(4-methylphenyl)-4-oxidanylidene-1-phenyl-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylpropanoic acid Openeye Name: 3-[4-oxo-1-phenyl-5-(p-tolyl)pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylpropanoic acid CAS Name: 3-[[5-(4-methylphenyl)-4-oxo-1-phenyl-6-pyrazolo[3,4-d]pyrimidinyl]thio]propanoic acid IUPAC Name: 3-[5-(4-methylphenyl)-4-oxo-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanylpropanoic acid Traditional Name: 3-[[4-keto-1-phenyl-5-(p-tolyl)pyrazolo[3,4-d]pyrimidin-6-yl]thio]propionic acid Formula: C21H18N4O3S MolecularWeight: 406.45762

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCCC(=O)O)N(N=C3)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCCC(=O)O)N(N=C3)C4=CC=CC=C4

InChI

InChI=1S/C21H18N4O3S/c1-14-7-9-15(10-8-14)24-20(28)17-13-22-25(16-5-3-2-4-6-16)19(17)23-21(24)29-12-11-18(26)27/h2-10,13H,11-12H2,1H3,(H,26,27)