Geometry & MOs

Info

ID:	46920
PubChem CID:	10528397
Reduced:	N3O4C28H29 (1)
Stoich.:	A3B4C28D29 (1)
Weight, g/mol:	471.22704
ΔH_f, kcal/mol:	-7.87
Dipole, Da:	7.51
IP(EA), eV:	-9.33(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[9-[[(1R,2S)-1-hydroxy-2-(phenylmethoxymethyl)cyclohexyl]methyl]purin-6-yl]benzamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCC2=C[C@@H]([C@H]([C@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)O)N=[N+]=[N-]

DOS

IR

Vibrations