Geometry & MOs

Info

ID:	176446
PubChem CID:	76050340
Reduced:	N3O3C15H19 (1)
Stoich.:	A3B3C15D19 (1)
Weight, g/mol:	470.94904
ΔH_f, kcal/mol:	-104.64
Dipole, Da:	4.91
IP(EA), eV:	-9.6(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1CCC2C(C1)NC(NC2=O)C3=CN=CC=C3

DOS

IR

Vibrations