Geometry & MOs

Info

ID:	192044
PubChem CID:	78219767
Reduced:	N2S2O4C23H30 (1)
Stoich.:	A2B2C4D23E30 (1)
Weight, g/mol:	377.108365
ΔH_f, kcal/mol:	-142.6
Dipole, Da:	3.75
IP(EA), eV:	-9.07(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(CC2CC3CCC(CC3NC2=O)OC)CC4=CC=CS4

DOS

IR

Vibrations