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

Systemtic Name: 3-[2-[(4-aminocarbonyl-2-nitro-phenyl)methylsulfanyl]-6-methyl-4-oxidanylidene-1H-pyrimidin-5-yl]propanoic acid Openeye Name: 3-[2-[(4-carbamoyl-2-nitro-phenyl)methylsulfanyl]-6-methyl-4-oxo-1H-pyrimidin-5-yl]propanoic acid CAS Name: 3-[2-[(4-carbamoyl-2-nitrophenyl)methylthio]-6-methyl-4-oxo-1H-pyrimidin-5-yl]propanoic acid IUPAC Name: 3-[2-[(4-carbamoyl-2-nitrophenyl)methylsulfanyl]-6-methyl-4-oxo-1H-pyrimidin-5-yl]propanoic acid Traditional Name: 3-[2-[(4-carbamoyl-2-nitro-benzyl)thio]-4-keto-6-methyl-1H-pyrimidin-5-yl]propionic acid Formula: C16H16N4O6S MolecularWeight: 392.38644

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H16N4O6S/c1-8-11(4-5-13(21)22)15(24)19-16(18-8)27-7-10-3-2-9(14(17)23)6-12(10)20(25)26/h2-3,6H,4-5,7H2,1H3,(H2,17,23)(H,21,22)(H,18,19,24)