Geometry & MOs

Info

ID:

434172

PubChem CID:

135174335

Reduced:

FP2S2O9N10C20H24 (1)

Stoich.:

AB2C2D9E10F20G24 (1)

Weight, g/mol:

696.061165

ΔHf, kcal/mol:

-353.1

Dipole, Da:

9.04

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.766400

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-3-[5-[[[(3R,4S)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1C(OC(C1OP(=S)(O)OCC2C(C(C(O2)N3C=CC4=C(N=CN=C43)N)F)O[P+](=O)S)N5C6=NC(=NC(=O)C6=NN5)N)CO

DOS

IR

Vibrations