Geometry & MOs

Info

ID:	162369
PubChem CID:	57394464
Reduced:	ON4H20C21 (1)
Stoich.:	AB4C20D21 (1)
Weight, g/mol:	448.183458
ΔH_f, kcal/mol:	62.87
Dipole, Da:	7.48
IP(EA), eV:	-9.44(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[9-[(3R)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C=NC(=C2C)C(=O)N(CC3=CC=CC=C3)C#N

DOS

IR

Vibrations