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

Systemtic Name: 2-[6-(4-cyano-3-nitro-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-3-(4-sulfanylphenyl)propanoic acid Openeye Name: 2-[6-(4-cyano-3-nitro-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-3-(4-sulfanylphenyl)propanoic acid CAS Name: 2-[[6-(4-cyano-3-nitrophenoxy)-2-(methylthio)-5-nitro-4-pyrimidinyl]oxy]-3-(4-mercaptophenyl)propanoic acid IUPAC Name: 2-[6-(4-cyano-3-nitrophenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-(4-sulfanylphenyl)propanoic acid Traditional Name: 2-[6-(4-cyano-3-nitro-phenoxy)-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-3-(4-mercaptophenyl)propionic acid Formula: C21H15N5O8S2 MolecularWeight: 529.5025

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=C(C(=N1)OC(CC2=CC=C(C=C2)S)C(=O)O)[N+](=O)[O-])OC3=CC(=C(C=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

CSC1=NC(=C(C(=N1)OC(CC2=CC=C(C=C2)S)C(=O)O)[N+](=O)[O-])OC3=CC(=C(C=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C21H15N5O8S2/c1-36-21-23-18(33-13-5-4-12(10-22)15(9-13)25(29)30)17(26(31)32)19(24-21)34-16(20(27)28)8-11-2-6-14(35)7-3-11/h2-7,9,16,35H,8H2,1H3,(H,27,28)