Geometry & MOs

Info

ID:	173354
PubChem CID:	75626531
Reduced:	SO4N5C17H23 (1)
Stoich.:	AB4C5D17E23 (1)
Weight, g/mol:	371.17193
ΔH_f, kcal/mol:	-84.85
Dipole, Da:	6.52
IP(EA), eV:	-8.82(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CCOC(=O)C1CNNC1S(=O)(=O)NC2=C(N(N=C2C)C3=CC=CC=C3)C

DOS

IR

Vibrations