Geometry & MOs

Info

ID:

127230

PubChem CID:

50995355

Reduced:

SF2O4N6C17H18 (1)

Stoich.:

AB2C4D6E17F18 (1)

Weight, g/mol:

536.273955

ΔHf, kcal/mol:

-146.59

Dipole, Da:

6.59

IP(EA), eV:

 -8.79(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1S)-1-deuterio-2-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]-5-(2,2-dideuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol

Drug info:

PubChemData

Smile

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)NC(=O)C2=CNC3=C2N=CN=C3NOC)F

DOS

IR

Vibrations