Geometry & MOs

Info

ID:

399662

PubChem CID:

135041568

Reduced:

NaSN5O21C26H44 (1)

Stoich.:

ABC5D21E26F44 (1)

Weight, g/mol:

795.232775

ΔHf, kcal/mol:

-849.2

Dipole, Da:

16.13

IP(EA), eV:

 -9.76(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R,5R)-2-[(2R,5S)-2-[(2R,5S)-3-acetamido-2-(3-azidopropoxy)-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)NC1[C@@H](OC([C@H](C1O[C@H]2C(C([C@H](C(O2)CO)O)O[C@@]3(C[C@H]([C@H](C(O3)[C@@H]([C@@H](CO)O)O)N)O)C(=O)O)O)O)COS(=O)(=O)[O-])OCCCN=[N+]=[N-].[Na+]

DOS

IR

Vibrations