(2R)-2-acetamido-3-methyl-3-nitrososulfanyl-butanoic acid; benzene-1,2,3-triol

Systemtic Name: (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-butanoic acid; benzene-1,2,3-triol Openeye Name: (2R)-2-acetamido-3-methyl-3-nitrososulfanyl-butanoic acid; benzene-1,2,3-triol CAS Name: (2R)-2-acetamido-3-methyl-3-(nitrosothio)butanoic acid; benzene-1,2,3-triol IUPAC Name: (2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid; benzene-1,2,3-triol Traditional Name: (2R)-2-acetamido-3-methyl-3-(nitrosothio)butyric acid; pyrogallol Formula: C13H18N2O7S MolecularWeight: 346.35622

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C(=O)O)C(C)(C)SN=O.C1=CC(=C(C(=C1)O)O)O

Isomeric SMILES

CC(=O)N[C@H](C(=O)O)C(C)(C)SN=O.C1=CC(=C(C(=C1)O)O)O

InChI

InChI=1S/C7H12N2O4S.C6H6O3/c1-4(10)8-5(6(11)12)7(2,3)14-9-13;7-4-2-1-3-5(8)6(4)9/h5H,1-3H3,(H,8,10)(H,11,12);1-3,7-9H/t5-;/m1./s1