Geometry & MOs

Info

ID:	326769
PubChem CID:	126688167
Reduced:	O2F3N3H8C12 (1)
Stoich.:	A2B3C3D8E12 (1)
Weight, g/mol:	448.116504
ΔH_f, kcal/mol:	-148.03
Dipole, Da:	2.84
IP(EA), eV:	-10.16(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,3R,4R,5S)-3-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-methoxy-2-oxabicyclo[3.1.0]hexan-6-yl] sulfamate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)N2C(=CC(=N2)C(F)(F)F)C(O)O)C#N

DOS

IR

Vibrations