2-[5-azanyl-1,2,4-tris(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-4-oxidanyl-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium

Systemtic Name: 2-[5-azanyl-1,2,4-tris(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-4-oxidanyl-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium Openeye Name: 2-[3-amino-1-(1,2-dihydroxyethyl)-2-hydroxy-4-oxo-butoxy]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium CAS Name: 2-(5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl)oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium IUPAC Name: 2-(5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl)oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium Traditional Name: 2-[3-amino-1-(1,2-dihydroxyethyl)-2-hydroxy-4-keto-butoxy]-4-hydroxy-3-sulfoxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium Formula: C12H19NNaO13S MolecularWeight: 440.33293

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(OC(C(C1O)OS(=O)(=O)O)OC(C(CO)O)C(C(C=O)N)O)C(=O)O.[Na]

Isomeric SMILES

C1=C(OC(C(C1O)OS(=O)(=O)O)OC(C(CO)O)C(C(C=O)N)O)C(=O)O.[Na]

InChI

InChI=1S/C12H19NO13S.Na/c13-4(2-14)8(18)9(6(17)3-15)25-12-10(26-27(21,22)23)5(16)1-7(24-12)11(19)20;/h1-2,4-6,8-10,12,15-18H,3,13H2,(H,19,20)(H,21,22,23);