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

Systemtic Name: 2-[[6-(4-cyano-3-nitro-phenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfanylphenyl)propanoic acid Openeye Name: 2-[[6-(4-cyano-3-nitro-phenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfanylphenyl)propanoic acid CAS Name: 2-[[6-(4-cyano-3-nitrophenoxy)-2-[3-[dimethylamino(oxo)methyl]phenoxy]-5-nitro-4-pyrimidinyl]amino]-3-(4-mercaptophenyl)propanoic acid IUPAC Name: 2-[[6-(4-cyano-3-nitrophenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-(4-sulfanylphenyl)propanoic acid Traditional Name: 2-[[6-(4-cyano-3-nitro-phenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitro-pyrimidin-4-yl]amino]-3-(4-mercaptophenyl)propionic acid Formula: C29H23N7O9S MolecularWeight: 645.59942

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)C1=CC(=CC=C1)OC2=NC(=C(C(=N2)OC3=CC(=C(C=C3)C#N)[N+](=O)[O-])[N+](=O)[O-])NC(CC4=CC=C(C=C4)S)C(=O)O

Isomeric SMILES

CN(C)C(=O)C1=CC(=CC=C1)OC2=NC(=C(C(=N2)OC3=CC(=C(C=C3)C#N)[N+](=O)[O-])[N+](=O)[O-])NC(CC4=CC=C(C=C4)S)C(=O)O

InChI

InChI=1S/C29H23N7O9S/c1-34(2)27(37)17-4-3-5-19(13-17)45-29-32-25(31-22(28(38)39)12-16-6-10-21(46)11-7-16)24(36(42)43)26(33-29)44-20-9-8-18(15-30)23(14-20)35(40)41/h3-11,13-14,22,46H,12H2,1-2H3,(H,38,39)(H,31,32,33)