(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol

C17H19NO6 — CID 46838080

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(-c3cccnc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19NO6/c19-9-13-14(20)15(21)16(22)17(24-13)23-12-5-3-10(4-6-12)11-2-1-7-18-8-11/h1-8,13-17,19-22H,9H2/t13-,14-,15+,16+,17+/m1/s1
InChIKeyATUZXONKXZYYHX-NRKLIOEPSA-N
MW333.34 g/mol
LogP-0.07
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol (PubChem CID 46838080) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol
PubChem CID46838080
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(-c3cccnc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19NO6/c19-9-13-14(20)15(21)16(22)17(24-13)23-12-5-3-10(4-6-12)11-2-1-7-18-8-11/h1-8,13-17,19-22H,9H2/t13-,14-,15+,16+,17+/m1/s1
InChIKeyATUZXONKXZYYHX-NRKLIOEPSA-N
XLogP-0.07
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol (CID 46838080) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol is OC[C@H]1O[C@H](Oc2ccc(-c3cccnc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol?
The InChIKey is ATUZXONKXZYYHX-NRKLIOEPSA-N. The full InChI is InChI=1S/C17H19NO6/c19-9-13-14(20)15(21)16(22)17(24-13)23-12-5-3-10(4-6-12)11-2-1-7-18-8-11/h1-8,13-17,19-22H,9H2/t13-,14-,15+,16+,17+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol has a molecular weight of 333.34 g/mol, XLogP of -0.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 46838080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).