Geometry & MOs

Info

ID:	427294
PubChem CID:	135156702
Reduced:	ClFSN4O7C25H28 (1)
Stoich.:	ABCD4E7F25G28 (1)
Weight, g/mol:	530.056003
ΔH_f, kcal/mol:	-267.67
Dipole, Da:	3.79
IP(EA), eV:	-8.97(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[3,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

CCCCCSC1=NC(=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)COC(CC4=CC=CC=C4)(C(=O)O)C(=O)O)O)F)Cl

DOS

IR

Vibrations