Geometry & MOs

Info

ID:	339170
PubChem CID:	127260549
Reduced:	N5O6C22H25 (1)
Stoich.:	A5B6C22D25 (1)
Weight, g/mol:	455.180484
ΔH_f, kcal/mol:	-172.29
Dipole, Da:	4.3
IP(EA), eV:	-9.45(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCO[C@H](C1)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