Geometry & MOs

Info

ID:	326706
PubChem CID:	126688052
Reduced:	SN6O6C19H24 (1)
Stoich.:	AB6C6D19E24 (1)
Weight, g/mol:	454.046231
ΔH_f, kcal/mol:	-168.4
Dipole, Da:	5.93
IP(EA), eV:	-9.04(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CO[C@H](COS(=O)(=O)N)[C@H]([C@H](N1C=NC2=C(N=CN=C21)N[C@H]3CCC4=CC=CC=C34)O)O

DOS

IR

Vibrations