Geometry & MOs

Info

ID:	445766
PubChem CID:	135269391
Reduced:	OF3N4C25H27 (1)
Stoich.:	AB3C4D25E27 (1)
Weight, g/mol:	428.130754
ΔH_f, kcal/mol:	-117.18
Dipole, Da:	4.67
IP(EA), eV:	-8.4(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-7H-purine-2,6-dione

Drug info:

PubChemData

Smile

CCCCN1C(=C)C2=C(N=C(N2CC3=CC=C(CC3)F)C4=CC(=CC=C4)C(F)F)N(C1=O)C

DOS

IR

Vibrations