Geometry & MOs

Info

ID:	191897
PubChem CID:	78198889
Reduced:	O3C22H22 (1)
Stoich.:	A3B22C22 (1)
Weight, g/mol:	330.156615
ΔH_f, kcal/mol:	-5.37
Dipole, Da:	4.66
IP(EA), eV:	-8.43(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(benzylamino)-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

C1CC2C(CC1OCC3=CC=CC=C3)OC=C(C2=O)C4=CC=CC=C4

DOS

IR

Vibrations