Geometry & MOs

Info

ID:	149545
PubChem CID:	53789218
Reduced:	BrFNO3H15C18 (1)
Stoich.:	ABCD3E15F18 (1)
Weight, g/mol:	618.306687
ΔH_f, kcal/mol:	-121.49
Dipole, Da:	7.23
IP(EA), eV:	-9.75(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methoxyethyl)-8-pentyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

Drug info:

PubChemData

Smile

C1CC2=NC3=C(C(C2C(=O)C1)C4=CC(=C(C=C4)F)Br)C(=O)OCC3

DOS

IR

Vibrations