Geometry & MOs

Info

ID:	141980
PubChem CID:	52961442
Reduced:	ClN8C19H25 (1)
Stoich.:	AB8C19D25 (1)
Weight, g/mol:	436.198479
ΔH_f, kcal/mol:	82.0
Dipole, Da:	4.22
IP(EA), eV:	-8.66(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(benzylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-9H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

C1CN(CCN1CC2NC(N=C(N2)NC3=CC=C(C=C3)Cl)N)C4=CC=CC=N4

DOS

IR

Vibrations