sodium [(2S,3S,4R,5R,6R)-6-azido-2-methyl-4,5-disulfooxy-oxan-3-yl] benzoate

Systemtic Name: sodium [(2S,3S,4R,5R,6R)-6-azido-2-methyl-4,5-disulfooxy-oxan-3-yl] benzoate Openeye Name: sodium [(2S,3S,4R,5R,6R)-6-azido-2-methyl-4,5-disulfooxy-tetrahydropyran-3-yl] benzoate CAS Name: sodium benzoic acid [(2S,3S,4R,5R,6R)-6-azido-2-methyl-4,5-disulfooxy-3-oxanyl] ester IUPAC Name: sodium [(2S,3S,4R,5R,6R)-6-azido-2-methyl-4,5-disulfooxyoxan-3-yl] benzoate Traditional Name: sodium benzoic acid [(2S,3S,4R,5R,6R)-6-azido-2-methyl-4,5-disulfoxy-tetrahydropyran-3-yl] ester Formula: C13H15N3NaO11S2+ MolecularWeight: 476.39147

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)N=[N+]=[N-])OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2.[Na+]

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)N=[N+]=[N-])OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2.[Na+]

InChI

InChI=1S/C13H15N3O11S2.Na/c1-7-9(25-13(17)8-5-3-2-4-6-8)10(26-28(18,19)20)11(27-29(21,22)23)12(24-7)15-16-14;/h2-7,9-12H,1H3,(H,18,19,20)(H,21,22,23);/q;+1/t7-,9-,10+,11+,12+;/m0./s1