Geometry & MOs

Info

ID:	445652
PubChem CID:	135268765
Reduced:	ClN3O5C23H30 (1)
Stoich.:	AB3C5D23E30 (1)
Weight, g/mol:	544.193354
ΔH_f, kcal/mol:	-209.0
Dipole, Da:	5.54
IP(EA), eV:	-9.36(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)OCCOC1=NC2=C(CC1CC3=CC=C(C=C3)Cl)C(=O)N(C(=O)N2C)CCCO

DOS

IR

Vibrations