3-[6-methyl-2-[(2-methyl-5-nitro-phenyl)methylsulfanyl]-4-oxidanylidene-1H-pyrimidin-5-yl]propanoic acid

Systemtic Name: 3-[6-methyl-2-[(2-methyl-5-nitro-phenyl)methylsulfanyl]-4-oxidanylidene-1H-pyrimidin-5-yl]propanoic acid Openeye Name: 3-[6-methyl-2-[(2-methyl-5-nitro-phenyl)methylsulfanyl]-4-oxo-1H-pyrimidin-5-yl]propanoic acid CAS Name: 3-[6-methyl-2-[(2-methyl-5-nitrophenyl)methylthio]-4-oxo-1H-pyrimidin-5-yl]propanoic acid IUPAC Name: 3-[6-methyl-2-[(2-methyl-5-nitrophenyl)methylsulfanyl]-4-oxo-1H-pyrimidin-5-yl]propanoic acid Traditional Name: 3-[4-keto-6-methyl-2-[(2-methyl-5-nitro-benzyl)thio]-1H-pyrimidin-5-yl]propionic acid Formula: C16H17N3O5S MolecularWeight: 363.38828

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])CSC2=NC(=O)C(=C(N2)C)CCC(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])CSC2=NC(=O)C(=C(N2)C)CCC(=O)O

InChI

InChI=1S/C16H17N3O5S/c1-9-3-4-12(19(23)24)7-11(9)8-25-16-17-10(2)13(15(22)18-16)5-6-14(20)21/h3-4,7H,5-6,8H2,1-2H3,(H,20,21)(H,17,18,22)