4-cyano-2-[2-methylsulfanyl-6-[(4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-5-nitro-pyrimidin-4-yl]oxy-benzoic acid

Systemtic Name: 4-cyano-2-[2-methylsulfanyl-6-[(4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-5-nitro-pyrimidin-4-yl]oxy-benzoic acid Openeye Name: 2-[6-[(1-carboxy-3-methylsulfanyl-propyl)amino]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-4-cyano-benzoic acid CAS Name: 4-cyano-2-[[6-[[1-hydroxy-4-(methylthio)-1-oxobutan-2-yl]amino]-2-(methylthio)-5-nitro-4-pyrimidinyl]oxy]benzoic acid IUPAC Name: 4-cyano-2-[6-[(1-hydroxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxybenzoic acid Traditional Name: 2-[6-[[1-carboxy-3-(methylthio)propyl]amino]-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-4-cyano-benzoic acid Formula: C18H17N5O7S2 MolecularWeight: 479.48688

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC1=C(C(=NC(=N1)SC)OC2=C(C=CC(=C2)C#N)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CSCCC(C(=O)O)NC1=C(C(=NC(=N1)SC)OC2=C(C=CC(=C2)C#N)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C18H17N5O7S2/c1-31-6-5-11(17(26)27)20-14-13(23(28)29)15(22-18(21-14)32-2)30-12-7-9(8-19)3-4-10(12)16(24)25/h3-4,7,11H,5-6H2,1-2H3,(H,24,25)(H,26,27)(H,20,21,22)