Geometry & MOs

Info

ID:

179766

PubChem CID:

76528012

Reduced:

BrPF3N5O11C20H26 (1)

Stoich.:

ABC3D5E11F20G26 (1)

Weight, g/mol:

619.130256

ΔHf, kcal/mol:

-614.33

Dipole, Da:

13.83

IP(EA), eV:

 -9.72(-1.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-[2-amino-7-[2-(4-fluorophenoxy)ethyl]-6-oxo-2,3,4,5-tetrahydro-1H-purin-7-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1OCC[N+]2=CN(C3C2C(=O)NC(N3)N)C4C(C(C(O4)COP(=O)(O)[O-])O)O)Br.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations