Geometry & MOs

Info

ID:

435226

PubChem CID:

135185481

Reduced:

ClN2F3O3H12C14 (1)

Stoich.:

AB2C3D3E12F14 (1)

Weight, g/mol:

672.12069

ΔHf, kcal/mol:

-232.86

Dipole, Da:

2.2

IP(EA), eV:

 -10.08(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,11,13,16-pentaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purin-6-one

Drug info:

PubChemData

Smile

CC(C(=O)N)N(CC#C)C(=O)C1=CC(=CC(=C1)Cl)OC(F)(F)F

DOS

IR

Vibrations