Geometry & MOs

Info

ID:	176448
PubChem CID:	76050342
Reduced:	BrO3N4C17H18 (1)
Stoich.:	AB3C4D17E18 (1)
Weight, g/mol:	419.07188
ΔH_f, kcal/mol:	-70.22
Dipole, Da:	4.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.877820
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN2C(=O)C3C(=NC(=[N+]3CC(=O)C)Br)N(C2=O)C

DOS

IR

Vibrations