Geometry & MOs

Info

ID:	445773
PubChem CID:	135269449
Reduced:	F3N4O6C24H27 (1)
Stoich.:	A3B4C6D24E27 (1)
Weight, g/mol:	484.187733
ΔH_f, kcal/mol:	-324.05
Dipole, Da:	3.65
IP(EA), eV:	-8.84(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butyl-7-[(4-chlorophenyl)methyl]-2-hydroxy-8-(2-methoxyphenoxy)-2,3-dimethylpurin-6-one

Drug info:

PubChemData

Smile

CNC1=C(N(C(=N1)OC2=CC(=CC=C2)OC(F)(F)F)CC3=CC(=CC=C3)OC)C(=O)NCCOCCO

DOS

IR

Vibrations