Geometry & MOs

Info

ID:	164733
PubChem CID:	74444196
Reduced:	SN2O4H15C19 (1)
Stoich.:	AB2C4D15E19 (1)
Weight, g/mol:	479.171279
ΔH_f, kcal/mol:	-13.67
Dipole, Da:	3.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.897092
Charge, e:	1

Chem-info

IUPAC name:

4-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CN=C2CNS(=O)(=O)C3=CC=C(C=C3)C=CC(=O)[O-]

DOS

IR

Vibrations