Geometry & MOs

Info

ID:	166747
PubChem CID:	74728409
Reduced:	SO3N6C23H25 (1)
Stoich.:	AB3C6D23E25 (1)
Weight, g/mol:	426.10997
ΔH_f, kcal/mol:	32.07
Dipole, Da:	15.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.824958
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N(C3C2C[NH+](CC3)C)C(=O)CSC4=NN=NN4C5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations