4-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanyl-6-(phenylmethylsulfanyl)pyrimidine-5-carboxylic acid

Systemtic Name: 4-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanyl-6-(phenylmethylsulfanyl)pyrimidine-5-carboxylic acid Openeye Name: 4-benzylsulfanyl-2-methylsulfanyl-6-(p-tolylmethylsulfanyl)pyrimidine-5-carboxylic acid CAS Name: 4-[(4-methylphenyl)methylthio]-2-(methylthio)-6-(phenylmethylthio)-5-pyrimidinecarboxylic acid IUPAC Name: 4-benzylsulfanyl-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid Traditional Name: 4-(benzylthio)-6-[(4-methylbenzyl)thio]-2-(methylthio)pyrimidine-5-carboxylic acid Formula: C21H20N2O2S3 MolecularWeight: 428.5907

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSC2=NC(=NC(=C2C(=O)O)SCC3=CC=CC=C3)SC

Isomeric SMILES

CC1=CC=C(C=C1)CSC2=NC(=NC(=C2C(=O)O)SCC3=CC=CC=C3)SC

InChI

InChI=1S/C21H20N2O2S3/c1-14-8-10-16(11-9-14)13-28-19-17(20(24)25)18(22-21(23-19)26-2)27-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,25)