Geometry & MOs

Info

ID:	192053
PubChem CID:	78220963
Reduced:	SN2O4C27H38 (1)
Stoich.:	AB2C4D27E38 (1)
Weight, g/mol:	480.170551
ΔH_f, kcal/mol:	-163.19
Dipole, Da:	6.89
IP(EA), eV:	-9.0(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

Drug info:

PubChemData

Smile

CC1CC(C2CC(C(=O)NC2C1)CN(CC3=CC=CO3)S(=O)(=O)C4=CC=C(C=C4)C(C)(C)C)C

DOS

IR

Vibrations