Geometry & MOs

Info

ID:	445718
PubChem CID:	135269084
Reduced:	N2C17H30 (1)
Stoich.:	A2B17C30 (1)
Weight, g/mol:	457.120918
ΔH_f, kcal/mol:	1.47
Dipole, Da:	2.92
IP(EA), eV:	-8.31(0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,7-dimethyl-1-(2-nitrosoethyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

Drug info:

PubChemData

Smile

CCC/C(=C(/CC(C)NC(=C)NC(=C)C)\C=C/C)/C

DOS

IR

Vibrations