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

C16H18N2O4S — CID 66651107

IUPAC(2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESCc1ncccc1-c1cncc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H18N2O4S/c1-9-12(3-2-4-18-9)10-5-11(7-17-6-10)22-16-15(21)14(20)13(19)8-23-16/h2-7,13-16,19-21H,8H2,1H3/t13-,14+,15-,16+/m1/s1
InChIKeyRFHKPHCGCZGZEC-QXSJWSMHSA-N
MW334.40 g/mol
LogP0.99
Rot. Bonds3

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

(2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (PubChem CID 66651107) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
PubChem CID66651107
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESCc1ncccc1-c1cncc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H18N2O4S/c1-9-12(3-2-4-18-9)10-5-11(7-17-6-10)22-16-15(21)14(20)13(19)8-23-16/h2-7,13-16,19-21H,8H2,1H3/t13-,14+,15-,16+/m1/s1
InChIKeyRFHKPHCGCZGZEC-QXSJWSMHSA-N
XLogP0.99
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (CID 66651107) is (2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is Cc1ncccc1-c1cncc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The InChIKey is RFHKPHCGCZGZEC-QXSJWSMHSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-9-12(3-2-4-18-9)10-5-11(7-17-6-10)22-16-15(21)14(20)13(19)8-23-16/h2-7,13-16,19-21H,8H2,1H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
(2S,3R,4S,5S)-2-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol has a molecular weight of 334.40 g/mol, XLogP of 0.99, 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-[[5-(2-methyl-3-pyridinyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is sourced from PubChem (CID 66651107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).