2-[[6-(5-cyano-2-nitro-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[6-(5-cyano-2-nitro-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-phenyl-propanoic acid Openeye Name: 2-[[6-(5-cyano-2-nitro-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[6-(5-cyano-2-nitrophenoxy)-2-(methylthio)-5-nitro-4-pyrimidinyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[6-(5-cyano-2-nitrophenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-phenylpropanoic acid Traditional Name: 2-[[6-(5-cyano-2-nitro-phenoxy)-2-(methylthio)-5-nitro-pyrimidin-4-yl]amino]-3-phenyl-propionic acid Formula: C21H16N6O7S MolecularWeight: 496.45274

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=C(C(=N1)OC2=C(C=CC(=C2)C#N)[N+](=O)[O-])[N+](=O)[O-])NC(CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CSC1=NC(=C(C(=N1)OC2=C(C=CC(=C2)C#N)[N+](=O)[O-])[N+](=O)[O-])NC(CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C21H16N6O7S/c1-35-21-24-18(23-14(20(28)29)9-12-5-3-2-4-6-12)17(27(32)33)19(25-21)34-16-10-13(11-22)7-8-15(16)26(30)31/h2-8,10,14H,9H2,1H3,(H,28,29)(H,23,24,25)