Geometry & MOs

Info

ID:	192675
PubChem CID:	78299658
Reduced:	N2O12C23H36 (1)
Stoich.:	A2B12C23D36 (1)
Weight, g/mol:	293.161366
ΔH_f, kcal/mol:	-491.69
Dipole, Da:	5.78
IP(EA), eV:	-8.07(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-ethyl-3-methyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CCN(CC)CCOC1=C(C=C(C=C1)CC(C(=O)OCC)N)OCC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

DOS

IR

Vibrations