Geometry & MOs

Info

ID:	173279
PubChem CID:	75617252
Reduced:	ClSN2H9C14 (1)
Stoich.:	ABC2D9E14 (1)
Weight, g/mol:	329.161366
ΔH_f, kcal/mol:	112.41
Dipole, Da:	3.21
IP(EA), eV:	-9.06(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1,3-dimethyl-7-[(4-propan-2-yloxyphenyl)methyl]-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

C1=CC2C(=NC(=NC2=S)C3=CC(=CC=C3)Cl)C=C1

DOS

IR

Vibrations