Geometry & MOs

Info

ID:

321778

PubChem CID:

126666969

Reduced:

O2F5N6C22H25 (1)

Stoich.:

A2B5C6D22E25 (1)

Weight, g/mol:

504.174431

ΔHf, kcal/mol:

-246.55

Dipole, Da:

4.18

IP(EA), eV:

 -9.48(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-[[3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methyl]-N-methyl-3a,4-dihydro-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

C1C=C(CC(=C1F)[C@H]2C[C@@H](CN2C(=O)C3=NNC4=NC=NC(C34)N[C@@H]5C[C@H](C[C@H]5O)C(F)F)F)F

DOS

IR

Vibrations