Geometry & MOs

Info

ID:	326751
PubChem CID:	126688133
Reduced:	SN5O7H13C14 (1)
Stoich.:	AB5C7D13E14 (1)
Weight, g/mol:	393.074304
ΔH_f, kcal/mol:	-132.83
Dipole, Da:	2.56
IP(EA), eV:	-9.35(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=COC(=C1)C2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@]5([C@@H](C5OS(=O)(=O)N)O4)O)O

DOS

IR

Vibrations