2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C11H14BrNO6 — CID 134862019

IUPAC2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ncccc2Br)C(O)C(O)C1O
InChIInChI=1S/C11H14BrNO6/c12-5-2-1-3-13-10(5)19-11-9(17)8(16)7(15)6(4-14)18-11/h1-3,6-9,11,14-17H,4H2
InChIKeyMPDYIFWPRNQSTN-UHFFFAOYSA-N
MW336.14 g/mol
LogP-0.98
Rot. Bonds3

About 2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134862019) has the molecular formula C11H14BrNO6 and a molecular weight of 336.14 g/mol. Its IUPAC name is 2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134862019
Molecular FormulaC11H14BrNO6
Molecular Weight336.14 g/mol
Exact Mass335.00
IUPAC Name2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ncccc2Br)C(O)C(O)C1O
InChIInChI=1S/C11H14BrNO6/c12-5-2-1-3-13-10(5)19-11-9(17)8(16)7(15)6(4-14)18-11/h1-3,6-9,11,14-17H,4H2
InChIKeyMPDYIFWPRNQSTN-UHFFFAOYSA-N
XLogP-0.98
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4,5-triol
CID 73084137
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol
CID 162367328
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2S,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6572881
(2R,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078524

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134862019) is 2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(Oc2ncccc2Br)C(O)C(O)C1O.
What is the InChIKey of 2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MPDYIFWPRNQSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO6/c12-5-2-1-3-13-10(5)19-11-9(17)8(16)7(15)6(4-14)18-11/h1-3,6-9,11,14-17H,4H2.
What are the key properties of 2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 336.14 g/mol, XLogP of -0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134862019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).