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

Systemtic Name: sodium [(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-methoxy-3,5-disulfooxy-oxan-4-yl] benzoate Openeye Name: sodium [(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-methoxy-3,5-disulfooxy-tetrahydropyran-4-yl] benzoate CAS Name: sodium benzoic acid [(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-methoxy-3,5-disulfooxy-4-oxanyl] ester IUPAC Name: sodium [(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-methoxy-3,5-disulfooxyoxan-4-yl] benzoate Traditional Name: sodium benzoic acid [(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-methoxy-3,5-disulfoxy-tetrahydropyran-4-yl] ester Formula: C14H17N3NaO12S2+ MolecularWeight: 506.41745

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Descriptors Computed from Structure

Canonical SMILES:

COC1C(C(C(C(O1)CN=[N+]=[N-])OS(=O)(=O)O)OC(=O)C2=CC=CC=C2)OS(=O)(=O)O.[Na+]

Isomeric SMILES

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

InChI

InChI=1S/C14H17N3O12S2.Na/c1-25-14-12(29-31(22,23)24)11(27-13(18)8-5-3-2-4-6-8)10(28-30(19,20)21)9(26-14)7-16-17-15;/h2-6,9-12,14H,7H2,1H3,(H,19,20,21)(H,22,23,24);/q;+1/t9-,10-,11+,12+,14+;/m1./s1