Geometry & MOs

Info

ID:	176447
PubChem CID:	76050341
Reduced:	Br2O3N4H15C16 (1)
Stoich.:	A2B3C4D15E16 (1)
Weight, g/mol:	405.05623
ΔH_f, kcal/mol:	-59.39
Dipole, Da:	4.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.877224
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)C[N+]1=C(N=C2C1C(=O)N(C(=O)N2C)CC3=CC=C(C=C3)Br)Br

DOS

IR

Vibrations