Geometry & MOs

Info

ID:

59109

PubChem CID:

24770998

Reduced:

ClO3N6C27H29 (1)

Stoich.:

AB3C6D27E29 (1)

Weight, g/mol:

598.337987

ΔHf, kcal/mol:

-39.81

Dipole, Da:

6.96

IP(EA), eV:

 -8.82(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

Drug info:

PubChemData

Smile

CCC(=O)N[C@H]1CC([C@@H]([C@@H]1O)O)N2C=NC3=C(N=C(N=C32)Cl)NCC(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations