Geometry & MOs

Info

ID:	191976
PubChem CID:	78208502
Reduced:	SO2N3C10H15 (1)
Stoich.:	AB2C3D10E15 (1)
Weight, g/mol:	345.138522
ΔH_f, kcal/mol:	-63.05
Dipole, Da:	6.58
IP(EA), eV:	-9.46(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-ethyl-1,3-dimethyl-8-(2-phenylethylsulfanyl)-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CCC1C(=NC(=NC1=O)SCC(=O)NC)C

DOS

IR

Vibrations