Geometry & MOs

Info

ID:	297365
PubChem CID:	117616307
Reduced:	SO6C10H22 (1)
Stoich.:	AB6C10D22 (1)
Weight, g/mol:	529.241308
ΔH_f, kcal/mol:	-294.07
Dipole, Da:	4.28
IP(EA), eV:	-9.19(0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol

Drug info:

PubChemData

Smile

C[C@@H]([C@@H](OCCCS)OC(CO)[C@H](CO)O)O

DOS

IR

Vibrations