(2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol

C15H15ClN2O4S — CID 87090565

IUPAC(2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](Oc2ccc(-c3cccnc3Cl)nc2)SC[C@H]1O
InChIInChI=1S/C15H15ClN2O4S/c16-14-9(2-1-5-17-14)10-4-3-8(6-18-10)22-15-13(21)12(20)11(19)7-23-15/h1-6,11-13,15,19-21H,7H2/t11-,12+,13-,15-/m1/s1
InChIKeyCBHMMTVRLNISGF-QVHKTLOISA-N
MW354.82 g/mol
LogP1.33
Rot. Bonds3

About (2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol

(2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (PubChem CID 87090565) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
PubChem CID87090565
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name(2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](Oc2ccc(-c3cccnc3Cl)nc2)SC[C@H]1O
InChIInChI=1S/C15H15ClN2O4S/c16-14-9(2-1-5-17-14)10-4-3-8(6-18-10)22-15-13(21)12(20)11(19)7-23-15/h1-6,11-13,15,19-21H,7H2/t11-,12+,13-,15-/m1/s1
InChIKeyCBHMMTVRLNISGF-QVHKTLOISA-N
XLogP1.33
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 51.33
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 (2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (CID 87090565) is (2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](Oc2ccc(-c3cccnc3Cl)nc2)SC[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The InChIKey is CBHMMTVRLNISGF-QVHKTLOISA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c16-14-9(2-1-5-17-14)10-4-3-8(6-18-10)22-15-13(21)12(20)11(19)7-23-15/h1-6,11-13,15,19-21H,7H2/t11-,12+,13-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
(2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol has a molecular weight of 354.82 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[[6-(2-chloro-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is sourced from PubChem (CID 87090565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).