Geometry & MOs

Info

ID:

297861

PubChem CID:

117634279

Reduced:

ON9C30H35 (1)

Stoich.:

AB9C30D35 (1)

Weight, g/mol:

400.067547

ΔHf, kcal/mol:

119.97

Dipole, Da:

5.54

IP(EA), eV:

 -8.37(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4R)-4-hydroxy-2-[(3R,5S)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-sulfooxyoxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)NC4=CC=C(C=C4)N5CCN(CC5)CCC#N

DOS

IR

Vibrations