Geometry & MOs

Info

ID:	169722
PubChem CID:	75141458
Reduced:	ClO2N4C24H27 (1)
Stoich.:	AB2C4D24E27 (1)
Weight, g/mol:	442.157182
ΔH_f, kcal/mol:	-35.0
Dipole, Da:	5.55
IP(EA), eV:	-9.38(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-chlorophenyl)-7-[(3-fluorophenyl)methyl]-1-(3-methylbutyl)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN2C=NC3C2C(=O)N(C(=O)N3C4=CC(=CC=C4)Cl)CCC(C)C

DOS

IR

Vibrations