Geometry & MOs

Info

ID:	152111
PubChem CID:	56310971
Reduced:	ClFON3H17C18 (1)
Stoich.:	ABCD3E17F18 (1)
Weight, g/mol:	401.222703
ΔH_f, kcal/mol:	-30.34
Dipole, Da:	5.35
IP(EA), eV:	-8.39(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-7-ethyl-8-[(4-fluoro-N-propan-2-ylanilino)methyl]purine-2,6-dione

Drug info:

PubChemData

Smile

CC(C)N(CC1=CC(=O)N2C=C(C=CC2=N1)Cl)C3=CC=C(C=C3)F

DOS

IR

Vibrations