Geometry & MOs

Info

ID:

309596

PubChem CID:

126550324

Reduced:

ClFO3N6C12H12 (1)

Stoich.:

ABC3D6E12F12 (1)

Weight, g/mol:

537.119332

ΔHf, kcal/mol:

-74.91

Dipole, Da:

5.43

IP(EA), eV:

 -8.9(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[6-chloro-9-[(2R,4S,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Drug info:

PubChemData

Smile

C1=C2C(=NC(=NN2C(=C1)[C@]3([C@@](C([C@H](O3)CO)O)(F)Cl)C#N)N)N

DOS

IR

Vibrations