Geometry & MOs

Info

ID:	191618
PubChem CID:	78168783
Reduced:	O3N5C9H14 (1)
Stoich.:	A3B5C9D14 (1)
Weight, g/mol:	239.114415
ΔH_f, kcal/mol:	-56.45
Dipole, Da:	2.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799802
Charge, e:	1

Chem-info

IUPAC name:

8-ethoxy-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CN1C(=O)C2=NC=NC2=[N+](C1=O)C.C(CO)N

DOS

IR

Vibrations