Geometry & MOs

Info

ID:

184603

PubChem CID:

77182552

Reduced:

F3O5N9C34H36 (1)

Stoich.:

A3B5C9D34E36 (1)

Weight, g/mol:

744.349615

ΔHf, kcal/mol:

-217.28

Dipole, Da:

5.07

IP(EA), eV:

 -9.22(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-(2-phenylethylcarbamoylamino)ethyl]purine-2-carboxamide

Drug info:

PubChemData

Smile

C1C(C(C(C1N2C=NC3=C(N=C(N=C32)C(=O)NCCCN)NCC(C4=CC=CC=C4)C5=CC=CC=C5)O)O)N6C=C(C=N6)COC(=O)C(F)(F)F

DOS

IR

Vibrations