Geometry & MOs

Info

ID:	167227
PubChem CID:	74795851
Reduced:	ClFN4O4H22C27 (1)
Stoich.:	ABC4D4E22F27 (1)
Weight, g/mol:	476.165997
ΔH_f, kcal/mol:	-107.31
Dipole, Da:	3.87
IP(EA), eV:	-9.54(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CC=C1CN2C=NC3C2C(=O)N(C(=O)N3C4=CC=C(C=C4)Cl)CC5=CC=C(C=C5)F

DOS

IR

Vibrations