Geometry & MOs

Info

ID:

321776

PubChem CID:

126666967

Reduced:

O2F5N6H21C22 (1)

Stoich.:

A2B5C6D21E22 (1)

Weight, g/mol:

500.14313

ΔHf, kcal/mol:

-239.33

Dipole, Da:

9.11

IP(EA), eV:

 -9.23(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

C1CC([C@@H](C(C1)(F)F)O)NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(C=CC(=C5)F)F)F

DOS

IR

Vibrations