Geometry & MOs

Info

ID:	321398
PubChem CID:	126665953
Reduced:	ClOH5N5F9C13 (1)
Stoich.:	ABC5D5E9F13 (1)
Weight, g/mol:	417.022735
ΔH_f, kcal/mol:	-396.61
Dipole, Da:	2.16
IP(EA), eV:	-9.56(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-1-[1,1-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-6-one;hydrochloride

Drug info:

PubChemData

Smile

C1=NC2=C(N1)C(=O)N(C(=N2)N)C(C(C3=C(C(=C(C(=C3F)F)F)F)F)(F)F)(F)F.Cl

DOS

IR

Vibrations