Geometry & MOs

Info

ID:

421215

PubChem CID:

135115598

Reduced:

N7O7C41H51 (1)

Stoich.:

A7B7C41D51 (1)

Weight, g/mol:

324.169859

ΔHf, kcal/mol:

-248.87

Dipole, Da:

12.62

IP(EA), eV:

 -8.69(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4R)-1-(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CN(CC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N1)C(C)C)C)C)CC2=CC=CC=C2)C(=O)C3=C(N=C4CCCC4=C3)OC)C5=CC=CC=C5

DOS

IR

Vibrations