Geometry & MOs

Info

ID:	166934
PubChem CID:	74756920
Reduced:	N3O5H22C24 (1)
Stoich.:	A3B5C22D24 (1)
Weight, g/mol:	458.206639
ΔH_f, kcal/mol:	-81.01
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767697
Charge, e:	0

Chem-info

IUPAC name:

7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC(C(=O)[O-])OC1=C(C=CC=C1OC)C=C(C#N)C(=O)NCCC2=CNC3=CC=CC=C32

DOS

IR

Vibrations