Geometry & MOs

Info

ID:	326720
PubChem CID:	126688082
Reduced:	SN6O6C20H22 (1)
Stoich.:	AB6C6D20E22 (1)
Weight, g/mol:	463.035332
ΔH_f, kcal/mol:	-117.02
Dipole, Da:	4.95
IP(EA), eV:	-9.0(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CO[C@H]1[C@@H](O[C@H]2[C@@]1(C2OS(=O)(=O)N)O)N3C=NC4=C(N=CN=C43)N[C@H]5CCC6=CC=CC=C56

DOS

IR

Vibrations