Geometry & MOs

Info

ID:	421000
PubChem CID:	135115182
Reduced:	ON4C16H22 (1)
Stoich.:	AB4C16D22 (1)
Weight, g/mol:	350.121275
ΔH_f, kcal/mol:	-2.27
Dipole, Da:	4.8
IP(EA), eV:	-8.26(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R)-1-[2-amino-6-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol

Drug info:

PubChemData

Smile

CO[C@@H]1CCC[C@@]12CCCN(C2)C3=NC=NC4=C3C=CN4

DOS

IR

Vibrations