6-methyl-4-(3-nitrophenyl)-2-(phenylmethylsulfanyl)-4H-pyrimidine-3,5-dicarboxylic acid

Systemtic Name: 6-methyl-4-(3-nitrophenyl)-2-(phenylmethylsulfanyl)-4H-pyrimidine-3,5-dicarboxylic acid Openeye Name: 2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid CAS Name: 6-methyl-4-(3-nitrophenyl)-2-(phenylmethylthio)-4H-pyrimidine-3,5-dicarboxylic acid IUPAC Name: 2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid Traditional Name: 2-(benzylthio)-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid Formula: C20H17N3O6S MolecularWeight: 427.43048

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(N(C(=N1)SCC2=CC=CC=C2)C(=O)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=C(C(N(C(=N1)SCC2=CC=CC=C2)C(=O)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C20H17N3O6S/c1-12-16(18(24)25)17(14-8-5-9-15(10-14)23(28)29)22(20(26)27)19(21-12)30-11-13-6-3-2-4-7-13/h2-10,17H,11H2,1H3,(H,24,25)(H,26,27)