Geometry & MOs

Info

ID:	321401
PubChem CID:	126665956
Reduced:	F4O4N5H29C30 (1)
Stoich.:	A4B4C5D29E30 (1)
Weight, g/mol:	324.102741
ΔH_f, kcal/mol:	-292.51
Dipole, Da:	6.97
IP(EA), eV:	-8.71(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-amino-1-[(4-fluoro-2-methylphenyl)methyl]-1-methyl-7H-purin-1-ium-6-one;hydrochloride

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)NC3=C(C=CC(=C3)C(C4=CC=C(C=C4)N)O)F

DOS

IR

Vibrations