Geometry & MOs

Info

ID:

321770

PubChem CID:

126666960

Reduced:

F3O3N6H21C22 (1)

Stoich.:

A3B3C6D21E22 (1)

Weight, g/mol:

475.177959

ΔHf, kcal/mol:

-146.45

Dipole, Da:

5.9

IP(EA), eV:

 -9.14(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-4-fluoro-2-(5-fluoro-2-methoxypyridin-3-yl)pyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

C1[C@@H](CN([C@H]1C2=C(C(=CC=C2)F)F)C(=O)C3=C4C(=NN3)N=CN=C4N[C@@H]5[C@H]6C[C@H]6[C@H]([C@H]5O)O)F

DOS

IR

Vibrations