(2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol

C15H15FN2O4S — CID 66651446

IUPAC(2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](Oc2cc(-c3ccncc3)cnc2F)SC[C@H]1O
InChIInChI=1S/C15H15FN2O4S/c16-14-11(22-15-13(21)12(20)10(19)7-23-15)5-9(6-18-14)8-1-3-17-4-2-8/h1-6,10,12-13,15,19-21H,7H2/t10-,12+,13-,15+/m1/s1
InChIKeyDKHWQFFEALACHV-ZRQNBYAXSA-N
MW338.36 g/mol
LogP0.82
Rot. Bonds3

About (2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol

(2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol (PubChem CID 66651446) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol
PubChem CID66651446
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC Name(2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](Oc2cc(-c3ccncc3)cnc2F)SC[C@H]1O
InChIInChI=1S/C15H15FN2O4S/c16-14-11(22-15-13(21)12(20)10(19)7-23-15)5-9(6-18-14)8-1-3-17-4-2-8/h1-6,10,12-13,15,19-21H,7H2/t10-,12+,13-,15+/m1/s1
InChIKeyDKHWQFFEALACHV-ZRQNBYAXSA-N
XLogP0.82
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol (CID 66651446) is (2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@@H](Oc2cc(-c3ccncc3)cnc2F)SC[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol?
The InChIKey is DKHWQFFEALACHV-ZRQNBYAXSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c16-14-11(22-15-13(21)12(20)10(19)7-23-15)5-9(6-18-14)8-1-3-17-4-2-8/h1-6,10,12-13,15,19-21H,7H2/t10-,12+,13-,15+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol?
(2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol has a molecular weight of 338.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[(2-fluoro-5-pyridin-4-yl-3-pyridinyl)oxy]thiane-3,4,5-triol is sourced from PubChem (CID 66651446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).