Geometry & MOs

Info

ID:	192065
PubChem CID:	78221609
Reduced:	SO3N5C20H26 (1)
Stoich.:	AB3C5D20E26 (1)
Weight, g/mol:	432.170551
ΔH_f, kcal/mol:	-87.16
Dipole, Da:	4.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.887208
Charge, e:	1

Chem-info

IUPAC name:

2-[(1,3-dimethyl-2,6-dioxo-7-propan-2-yl-5H-purin-7-ium-8-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)NC(=O)CSC2=[N+](C3C(=N2)N(C(=O)N(C3=O)C)C)C(C)C)C

DOS

IR

Vibrations