Geometry & MOs

Info

ID:	314586
PubChem CID:	126622310
Reduced:	BrOF3N7H17C24 (1)
Stoich.:	ABC3D7E17F24 (1)
Weight, g/mol:	406.119654
ΔH_f, kcal/mol:	-37.07
Dipole, Da:	7.79
IP(EA), eV:	-9.11(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)C4=NC(=CC=C4)C(F)(F)F)NC5=CC(=NC=C5)Br

DOS

IR

Vibrations