Geometry & MOs

Info

ID:

434476

PubChem CID:

135175023

Reduced:

PSF2N5O5C11H16 (1)

Stoich.:

ABC2D5E5F11G16 (1)

Weight, g/mol:

729.031422

ΔHf, kcal/mol:

-323.09

Dipole, Da:

9.21

IP(EA), eV:

 -9.4(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-9-[(1S,6R,8R,10R,15R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-3H-purin-6-one

Drug info:

PubChemData

Smile

C1=NC2=C(N1C(CCF)OC(COP(=S)(O)O)CF)NC(=NC2=O)N

DOS

IR

Vibrations