Geometry & MOs

Info

ID:

179765

PubChem CID:

76527715

Reduced:

Cl2N2O3C24H28 (1)

Stoich.:

A2B2C3D24E28 (1)

Weight, g/mol:

679.05019

ΔHf, kcal/mol:

-68.84

Dipole, Da:

6.68

IP(EA), eV:

 -8.7(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-[2-amino-7-[2-(4-bromophenoxy)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

CN1CCC23C4C1CC5=C2C(=C(C=C5)NCC6=CC=CC=C6O)OC3C(C=C4)O.Cl.Cl

DOS

IR

Vibrations