Geometry & MOs

Info

ID:	49544
PubChem CID:	11533212
Reduced:	BrN2S2O4C19H23 (1)
Stoich.:	AB2C2D4E19F23 (1)
Weight, g/mol:	487.185569
ΔH_f, kcal/mol:	-130.02
Dipole, Da:	4.22
IP(EA), eV:	-9.44(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CCCC[C@@H]2NS(=O)(=O)C3=CC=C(C=C3)Br

DOS

IR

Vibrations