Geometry & MOs

Info

ID:	445752
PubChem CID:	135269334
Reduced:	F3N4O5C23H25 (1)
Stoich.:	A3B4C5D23E25 (1)
Weight, g/mol:	458.152097
ΔH_f, kcal/mol:	-289.82
Dipole, Da:	4.44
IP(EA), eV:	-9.03(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-benzyl-8-(4-chloro-3-fluorophenoxy)-3,9-dimethyl-1-propyl-8H-purine-2,6-dione

Drug info:

PubChemData

Smile

CNC1=C(N(C(=N1)OC2=CC=CC(=C2)O)CC3=CC=C(C=C3)C(F)(F)F)C(=O)NCCOCCO

DOS

IR

Vibrations