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

C17H18FNO5S — CID 11851940

IUPAC(2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESCOc1ccc(-c2cncc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cc1F
InChIInChI=1S/C17H18FNO5S/c1-23-14-3-2-9(5-12(14)18)10-4-11(7-19-6-10)24-17-16(22)15(21)13(20)8-25-17/h2-7,13,15-17,20-22H,8H2,1H3/t13-,15+,16-,17-/m1/s1
InChIKeyXRHDCRFFQVXBLX-XLNGHYISSA-N
MW367.40 g/mol
LogP1.43
Rot. Bonds4

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

(2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (PubChem CID 11851940) has the molecular formula C17H18FNO5S and a molecular weight of 367.40 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
PubChem CID11851940
Molecular FormulaC17H18FNO5S
Molecular Weight367.40 g/mol
Exact Mass367.09
IUPAC Name(2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESCOc1ccc(-c2cncc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cc1F
InChIInChI=1S/C17H18FNO5S/c1-23-14-3-2-9(5-12(14)18)10-4-11(7-19-6-10)24-17-16(22)15(21)13(20)8-25-17/h2-7,13,15-17,20-22H,8H2,1H3/t13-,15+,16-,17-/m1/s1
InChIKeyXRHDCRFFQVXBLX-XLNGHYISSA-N
XLogP1.43
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (CID 11851940) is (2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is COc1ccc(-c2cncc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cc1F.
What is the InChIKey of (2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The InChIKey is XRHDCRFFQVXBLX-XLNGHYISSA-N. The full InChI is InChI=1S/C17H18FNO5S/c1-23-14-3-2-9(5-12(14)18)10-4-11(7-19-6-10)24-17-16(22)15(21)13(20)8-25-17/h2-7,13,15-17,20-22H,8H2,1H3/t13-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
(2R,3R,4S,5S)-2-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol has a molecular weight of 367.40 g/mol, XLogP of 1.43, 4 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-[[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is sourced from PubChem (CID 11851940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).