Geometry & MOs

Info

ID:

309922

PubChem CID:

126567446

Reduced:

FN2O3C27H27 (1)

Stoich.:

AB2C3D27E27 (1)

Weight, g/mol:

688.115605

ΔHf, kcal/mol:

-42.54

Dipole, Da:

6.84

IP(EA), eV:

 -8.76(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

2-amino-9-[(14E,18R)-3,3,9,12,12,18-hexahydroxy-8-[6-(methylamino)-1,2,3,4,7,8-hexahydropurin-9-yl]-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadeca-1(17),6(10),8,14-tetraen-17-yl]-3H-purin-6-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)F)N2C(=C(C=N2)/C=C/C3=CC(=CC=C3)C(CC(=O)O)C4CC4)C5CC5

DOS

IR

Vibrations