Geometry & MOs

Info

ID:

427309

PubChem CID:

135156818

Reduced:

ClFN5O9C33H35 (1)

Stoich.:

ABC5D9E33F35 (1)

Weight, g/mol:

303.053445

ΔHf, kcal/mol:

-329.34

Dipole, Da:

1.48

IP(EA), eV:

 -9.19(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5R)-5-(4-amino-6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=CC=C1C2=CC=C(C=C2)CC(C(=O)OCC)(C(=O)OCC)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)N4C=NC5=C(N=C(N=C54)Cl)N)F)O

DOS

IR

Vibrations