tert-butyl [3-(2-nitrooxyethylamino)-3-oxidanylidene-2-(pyridin-3-ylcarbonylamino)propyl]sulfanylmethanoate

Systemtic Name: tert-butyl [3-(2-nitrooxyethylamino)-3-oxidanylidene-2-(pyridin-3-ylcarbonylamino)propyl]sulfanylmethanoate Openeye Name: tert-butyl [3-(2-nitrooxyethylamino)-3-oxo-2-(pyridine-3-carbonylamino)propyl]sulfanylformate CAS Name: [[3-(2-nitrooxyethylamino)-3-oxo-2-[[oxo(3-pyridinyl)methyl]amino]propyl]thio]formic acid tert-butyl ester IUPAC Name: tert-butyl [3-(2-nitrooxyethylamino)-3-oxo-2-(pyridine-3-carbonylamino)propyl]sulfanylformate Traditional Name: [[3-keto-2-nicotinamido-3-(2-nitrooxyethylamino)propyl]thio]formic acid tert-butyl ester Formula: C16H22N4O7S MolecularWeight: 414.43348

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)SCC(C(=O)NCCO[N+](=O)[O-])NC(=O)C1=CN=CC=C1

Isomeric SMILES

CC(C)(C)OC(=O)SCC(C(=O)NCCO[N+](=O)[O-])NC(=O)C1=CN=CC=C1

InChI

InChI=1S/C16H22N4O7S/c1-16(2,3)27-15(23)28-10-12(14(22)18-7-8-26-20(24)25)19-13(21)11-5-4-6-17-9-11/h4-6,9,12H,7-8,10H2,1-3H3,(H,18,22)(H,19,21)