Geometry & MOs

Info

ID:	164708
PubChem CID:	74442057
Reduced:	SO4N6C15H19 (1)
Stoich.:	AB4C6D15E19 (1)
Weight, g/mol:	431.186535
ΔH_f, kcal/mol:	-93.43
Dipole, Da:	3.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866086
Charge, e:	1

Chem-info

IUPAC name:

2-[3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=NSC(=C1C(=O)OCC[N+]2=CN=C3C2C(=O)N(C(=O)N3C)C)NC

DOS

IR

Vibrations