(2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol

C13H16N2O4S — CID 68897106

IUPAC(2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol
SMILESCc1cn2cc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc2n1
InChIInChI=1S/C13H16N2O4S/c1-7-4-15-5-8(2-3-10(15)14-7)19-13-12(18)11(17)9(16)6-20-13/h2-5,9,11-13,16-18H,6H2,1H3/t9-,11+,12-,13+/m1/s1
InChIKeyMARBIYTVWIHQGR-MGAJPHDKSA-N
MW296.35 g/mol
LogP0.18
Rot. Bonds2

About (2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol

(2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol (PubChem CID 68897106) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol
PubChem CID68897106
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol
SMILESCc1cn2cc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc2n1
InChIInChI=1S/C13H16N2O4S/c1-7-4-15-5-8(2-3-10(15)14-7)19-13-12(18)11(17)9(16)6-20-13/h2-5,9,11-13,16-18H,6H2,1H3/t9-,11+,12-,13+/m1/s1
InChIKeyMARBIYTVWIHQGR-MGAJPHDKSA-N
XLogP0.18
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.18
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-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol (CID 68897106) is (2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol is Cc1cn2cc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc2n1.
What is the InChIKey of (2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol?
The InChIKey is MARBIYTVWIHQGR-MGAJPHDKSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-7-4-15-5-8(2-3-10(15)14-7)19-13-12(18)11(17)9(16)6-20-13/h2-5,9,11-13,16-18H,6H2,1H3/t9-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol?
(2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol has a molecular weight of 296.35 g/mol, XLogP of 0.18, 2 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-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol is sourced from PubChem (CID 68897106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).