Geometry & MOs

Info

ID:	339169
PubChem CID:	127260548
Reduced:	N5O6C21H23 (1)
Stoich.:	A5B6C21D23 (1)
Weight, g/mol:	455.180484
ΔH_f, kcal/mol:	-165.86
Dipole, Da:	3.58
IP(EA), eV:	-9.44(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-oxan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)CO)O

DOS

IR

Vibrations