Geometry & MOs

Info

ID:

182821

PubChem CID:

76941245

Reduced:

O3N5C9H12 (1)

Stoich.:

A3B5C9D12 (1)

Weight, g/mol:

280.140964

ΔHf, kcal/mol:

-46.42

Dipole, Da:

3.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.789203

Charge, e:

 1

Chem-info

IUPAC name:

1,3-dimethyl-8-[2-(propan-2-ylamino)ethoxy]purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations