(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 3-acetamido-4-(2-nitrooxyethylamino)-4-sulfanylidene-butanoate

Systemtic Name: (5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 3-acetamido-4-(2-nitrooxyethylamino)-4-sulfanylidene-butanoate Openeye Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-acetamido-4-(2-nitrooxyethylamino)-4-thioxo-butanoate CAS Name: 3-acetamido-4-(2-nitrooxyethylamino)-4-sulfanylidenebutanoic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-acetamido-4-(2-nitrooxyethylamino)-4-sulfanylidenebutanoate Traditional Name: 3-acetamido-4-(2-nitrooxyethylamino)-4-thioxo-butyric acid (2-keto-5-methyl-1,3-dioxol-4-yl)methyl ester Formula: C13H17N3O9S MolecularWeight: 391.35378

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(OC(=O)O1)COC(=O)CC(C(=S)NCCO[N+](=O)[O-])NC(=O)C

Isomeric SMILES

CC1=C(OC(=O)O1)COC(=O)CC(C(=S)NCCO[N+](=O)[O-])NC(=O)C

InChI

InChI=1S/C13H17N3O9S/c1-7-10(25-13(19)24-7)6-22-11(18)5-9(15-8(2)17)12(26)14-3-4-23-16(20)21/h9H,3-6H2,1-2H3,(H,14,26)(H,15,17)