(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol

C13H16N4O5 — CID 46885335

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(-c3ccccn3)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16N4O5/c18-6-9-10(19)11(20)12(21)13(22-9)17-5-8(15-16-17)7-3-1-2-4-14-7/h1-5,9-13,18-21H,6H2/t9-,10+,11+,12-,13-/m1/s1
InChIKeyIOCRYXOTSAXESZ-KSSYENDESA-N
MW308.29 g/mol
LogP-1.69
Rot. Bonds3

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol (PubChem CID 46885335) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol
PubChem CID46885335
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(-c3ccccn3)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16N4O5/c18-6-9-10(19)11(20)12(21)13(22-9)17-5-8(15-16-17)7-3-1-2-4-14-7/h1-5,9-13,18-21H,6H2/t9-,10+,11+,12-,13-/m1/s1
InChIKeyIOCRYXOTSAXESZ-KSSYENDESA-N
XLogP-1.69
TPSA133.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol (CID 46885335) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](n2cc(-c3ccccn3)nn2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol?
The InChIKey is IOCRYXOTSAXESZ-KSSYENDESA-N. The full InChI is InChI=1S/C13H16N4O5/c18-6-9-10(19)11(20)12(21)13(22-9)17-5-8(15-16-17)7-3-1-2-4-14-7/h1-5,9-13,18-21H,6H2/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol has a molecular weight of 308.29 g/mol, XLogP of -1.69, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 46885335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).