2-(6-azanyl-2-methylsulfanyl-5-nitro-pyrimidin-4-yl)oxy-4-cyano-benzoic acid

Systemtic Name: 2-(6-azanyl-2-methylsulfanyl-5-nitro-pyrimidin-4-yl)oxy-4-cyano-benzoic acid Openeye Name: 2-(6-amino-2-methylsulfanyl-5-nitro-pyrimidin-4-yl)oxy-4-cyano-benzoic acid CAS Name: 2-[[6-amino-2-(methylthio)-5-nitro-4-pyrimidinyl]oxy]-4-cyanobenzoic acid IUPAC Name: 2-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-cyanobenzoic acid Traditional Name: 2-[6-amino-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-4-cyano-benzoic acid Formula: C13H9N5O5S MolecularWeight: 347.30606

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=C(C(=N1)OC2=C(C=CC(=C2)C#N)C(=O)O)[N+](=O)[O-])N

Isomeric SMILES

CSC1=NC(=C(C(=N1)OC2=C(C=CC(=C2)C#N)C(=O)O)[N+](=O)[O-])N

InChI

InChI=1S/C13H9N5O5S/c1-24-13-16-10(15)9(18(21)22)11(17-13)23-8-4-6(5-14)2-3-7(8)12(19)20/h2-4H,1H3,(H,19,20)(H2,15,16,17)