Geometry & MOs

Info

ID:	223553
PubChem CID:	85335223
Reduced:	OSF3N4C20H23 (1)
Stoich.:	ABC3D4E20F23 (1)
Weight, g/mol:	424.258674
ΔH_f, kcal/mol:	-139.66
Dipole, Da:	5.12
IP(EA), eV:	-9.22(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-ethyl-4-methylphenyl)methylamino]-7-(4-morpholin-4-ylbutyl)-5H-purin-6-one

Drug info:

PubChemData

Smile

CC1=NC(=CS1)C2=CC=C(C=C2)C(C(F)(F)F)NC(CC(C)C)C(=O)NCC#N

DOS

IR

Vibrations