Geometry & MOs

Info

ID:	193047
PubChem CID:	78337583
Reduced:	O3N5C24H27 (1)
Stoich.:	A3B5C24D27 (1)
Weight, g/mol:	452.09334
ΔH_f, kcal/mol:	-61.45
Dipole, Da:	4.78
IP(EA), eV:	-8.7(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[(4-bromophenyl)methyl]-8-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CCN1C=NC2C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)NC4=CC(=CC(=C4)C)C

DOS

IR

Vibrations