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

Systemtic Name: 2-[[6-(4-cyano-3-nitro-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfanylphenyl)propanoic acid Openeye Name: 2-[[6-(4-cyano-3-nitro-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfanylphenyl)propanoic acid CAS Name: 2-[[6-(4-cyano-3-nitrophenoxy)-2-(methylthio)-5-nitro-4-pyrimidinyl]amino]-3-(4-mercaptophenyl)propanoic acid IUPAC Name: 2-[[6-(4-cyano-3-nitrophenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-(4-sulfanylphenyl)propanoic acid Traditional Name: 2-[[6-(4-cyano-3-nitro-phenoxy)-2-(methylthio)-5-nitro-pyrimidin-4-yl]amino]-3-(4-mercaptophenyl)propionic acid Formula: C21H16N6O7S2 MolecularWeight: 528.51774

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H16N6O7S2/c1-36-21-24-18(23-15(20(28)29)8-11-2-6-14(35)7-3-11)17(27(32)33)19(25-21)34-13-5-4-12(10-22)16(9-13)26(30)31/h2-7,9,15,35H,8H2,1H3,(H,28,29)(H,23,24,25)