2-[[6-(2-aminocarbonyl-5-cyano-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-4-azanyl-4-oxidanylidene-butanoic acid

Systemtic Name: 2-[[6-(2-aminocarbonyl-5-cyano-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-4-azanyl-4-oxidanylidene-butanoic acid Openeye Name: 4-amino-2-[[6-(2-carbamoyl-5-cyano-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-4-oxo-butanoic acid CAS Name: 4-amino-2-[[6-(2-carbamoyl-5-cyanophenoxy)-2-(methylthio)-5-nitro-4-pyrimidinyl]amino]-4-oxobutanoic acid IUPAC Name: 4-amino-2-[[6-(2-carbamoyl-5-cyanophenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-4-oxobutanoic acid Traditional Name: 4-amino-2-[[6-(2-carbamoyl-5-cyano-phenoxy)-2-(methylthio)-5-nitro-pyrimidin-4-yl]amino]-4-keto-butyric acid Formula: C17H15N7O7S MolecularWeight: 461.4087

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H15N7O7S/c1-32-17-22-14(21-9(16(27)28)5-11(19)25)12(24(29)30)15(23-17)31-10-4-7(6-18)2-3-8(10)13(20)26/h2-4,9H,5H2,1H3,(H2,19,25)(H2,20,26)(H,27,28)(H,21,22,23)