Geometry & MOs

Info

ID:	192683
PubChem CID:	78301808
Reduced:	ClN4O6C16H21 (1)
Stoich.:	AB4C6D16E21 (1)
Weight, g/mol:	263.071505
ΔH_f, kcal/mol:	-148.59
Dipole, Da:	3.68
IP(EA), eV:	-9.61(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-6-ium-5-one

Drug info:

PubChemData

Smile

C1CN(CCN1C2COC3C2OCC3O[N+](=O)[O-])C(=O)C4=CC=CC=N4.Cl

DOS

IR

Vibrations