2-cyano-5-[6-[3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxy-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-benzoic acid

Systemtic Name: 2-cyano-5-[6-[3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxy-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-benzoic acid Openeye Name: 2-cyano-5-[6-[2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-benzoic acid CAS Name: 2-cyano-5-[[6-[1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]oxy-2-(methylthio)-5-nitro-4-pyrimidinyl]oxy]benzoic acid IUPAC Name: 2-cyano-5-[6-[1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]oxy-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxybenzoic acid Traditional Name: 2-cyano-5-[6-[2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-keto-ethoxy]-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-benzoic acid Formula: C19H14N6O8S MolecularWeight: 486.41486

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=C(C(=N1)OC(CC2=CN=CN2)C(=O)O)[N+](=O)[O-])OC3=CC(=C(C=C3)C#N)C(=O)O

Isomeric SMILES

CSC1=NC(=C(C(=N1)OC(CC2=CN=CN2)C(=O)O)[N+](=O)[O-])OC3=CC(=C(C=C3)C#N)C(=O)O

InChI

InChI=1S/C19H14N6O8S/c1-34-19-23-15(32-11-3-2-9(6-20)12(5-11)17(26)27)14(25(30)31)16(24-19)33-13(18(28)29)4-10-7-21-8-22-10/h2-3,5,7-8,13H,4H2,1H3,(H,21,22)(H,26,27)(H,28,29)