Geometry & MOs

Info

ID:	445754
PubChem CID:	135269338
Reduced:	O3F4H4C9 (1)
Stoich.:	A3B4C4D9 (1)
Weight, g/mol:	496.187733
ΔH_f, kcal/mol:	-197.82
Dipole, Da:	4.55
IP(EA), eV:	-9.79(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(3-propan-2-ylphenyl)methoxy]purine-2,6-dione

Drug info:

PubChemData

Smile

C1=C(C#CC(=C1CC(=O)O)F)OC(F)(F)F

DOS

IR

Vibrations