tert-butyl 5-(6-azanyl-2-methylsulfanyl-5-nitro-pyrimidin-4-yl)oxy-2-cyano-benzoate

Systemtic Name: tert-butyl 5-(6-azanyl-2-methylsulfanyl-5-nitro-pyrimidin-4-yl)oxy-2-cyano-benzoate Openeye Name: tert-butyl 5-(6-amino-2-methylsulfanyl-5-nitro-pyrimidin-4-yl)oxy-2-cyano-benzoate CAS Name: 5-[[6-amino-2-(methylthio)-5-nitro-4-pyrimidinyl]oxy]-2-cyanobenzoic acid tert-butyl ester IUPAC Name: tert-butyl 5-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-cyanobenzoate Traditional Name: 5-[6-amino-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-2-cyano-benzoic acid tert-butyl ester Formula: C17H17N5O5S MolecularWeight: 403.41238

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=C(C=CC(=C1)OC2=NC(=NC(=C2[N+](=O)[O-])N)SC)C#N

Isomeric SMILES

CC(C)(C)OC(=O)C1=C(C=CC(=C1)OC2=NC(=NC(=C2[N+](=O)[O-])N)SC)C#N

InChI

InChI=1S/C17H17N5O5S/c1-17(2,3)27-15(23)11-7-10(6-5-9(11)8-18)26-14-12(22(24)25)13(19)20-16(21-14)28-4/h5-7H,1-4H3,(H2,19,20,21)