Geometry & MOs

Info

ID:	192137
PubChem CID:	78233383
Reduced:	FSN4C19H23 (1)
Stoich.:	ABC4D19E23 (1)
Weight, g/mol:	495.186615
ΔH_f, kcal/mol:	13.86
Dipole, Da:	3.88
IP(EA), eV:	-8.42(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC1C(C(NN1)NC(=S)NC2=CC=CC(=C2C)C)C3=CC=C(C=C3)F

DOS

IR

Vibrations