Geometry & MOs

Info

ID:	321191
PubChem CID:	126665157
Reduced:	SO3N6C17H18 (1)
Stoich.:	AB3C6D17E18 (1)
Weight, g/mol:	460.16706
ΔH_f, kcal/mol:	-34.97
Dipole, Da:	3.49
IP(EA), eV:	-9.48(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CN=C(N1)S(=O)(=O)NC2=C(N=CC(=C2)C3=CC(=NC=C3)NC(=O)C)C

DOS

IR

Vibrations