Geometry & MOs

Info

ID:

402932

PubChem CID:

135057910

Reduced:

N2O17C23H31 (1)

Stoich.:

A2B17C23D31 (1)

Weight, g/mol:

851.13634

ΔHf, kcal/mol:

-629.03

Dipole, Da:

9.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758418

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate

Drug info:

PubChemData

Smile

C1[C@H]([C@H](C(O[C@]1(C(=O)[O-])OCC2[C@@H](C(C([C@@H](O2)OC3=CC=C(C=C3)[N+](=O)[O-])O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O

DOS

IR

Vibrations