Geometry & MOs

Info

ID:	445720
PubChem CID:	135269087
Reduced:	ClF3N3O4H25C26 (1)
Stoich.:	AB3C3D4E25F26 (1)
Weight, g/mol:	582.04924
ΔH_f, kcal/mol:	-283.41
Dipole, Da:	3.98
IP(EA), eV:	-9.44(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(2-bromoethoxy)ethyl]-7-(1-chlorobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

Drug info:

PubChemData

Smile

CCCN1C2=C(CC(C(=N2)OC3=CC(=CC=C3)OC(F)(F)F)CCC4=CC=C(C=C4)Cl)C(=O)N(C1=O)C

DOS

IR

Vibrations