Geometry & MOs

Info

ID:

327030

PubChem CID:

126688891

Reduced:

SO4N7C20H23 (1)

Stoich.:

AB4C7D20E23 (1)

Weight, g/mol:

497.061689

ΔHf, kcal/mol:

-55.87

Dipole, Da:

2.08

IP(EA), eV:

 -8.81(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2=CC=CC=C2[C@H]1NC3=C4C(=NC=N3)N(C=N4)[C@@H]5C[C@@H]6C([C@@]6([C@H]5O)O)NS(=O)(=O)N

DOS

IR

Vibrations