Geometry & MOs

Info

ID:

15399

PubChem CID:

440389

Reduced:

P2N3C17O18H25 (1)

Stoich.:

A2B3C17D18E25 (1)

Weight, g/mol:

621.060835

ΔHf, kcal/mol:

-905.55

Dipole, Da:

13.39

IP(EA), eV:

 -10.08(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4R,5R,6S)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O

DOS

IR

Vibrations