Geometry & MOs

Info

ID:	127165
PubChem CID:	50993135
Reduced:	BO5C25H37 (1)
Stoich.:	AB5C25D37 (1)
Weight, g/mol:	696.236619
ΔH_f, kcal/mol:	-244.68
Dipole, Da:	2.77
IP(EA), eV:	-9.57(0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3R,4R,5R)-5-(7-amino-5-hexylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)/C=C/C[C@]2(C3C[C@@H]4CC[C@@]3(C=CC2=O)C(C4=C)(OC)OC)C

DOS

IR

Vibrations