Geometry & MOs

Info

ID:

436705

PubChem CID:

135207788

Reduced:

SN2O22C57H78 (1)

Stoich.:

AB2C22D57E78 (1)

Weight, g/mol:

412.189926

ΔHf, kcal/mol:

-939.24

Dipole, Da:

12.59

IP(EA), eV:

 -8.27(0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,5-dimethylbicyclo[2.1.0]pentane-1,2-diol

Drug info:

PubChemData

Smile

CC1C(OC(C(C1OCC2=CC=C(C=C2)OC)OCC3=CC=C(C=C3)OC)OC4C(OC(C(C4OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)C)OC6C(C(C(C(O6)C)C)OC(=O)C)OC(=O)C)NC(=O)C)SCC#N)COC(=O)C)C

DOS

IR

Vibrations