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

C12H21N3O5 — CID 46885378

IUPAC(2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C12H21N3O5/c1-2-3-4-7-5-15(14-13-7)12-11(19)10(18)9(17)8(6-16)20-12/h5,8-12,16-19H,2-4,6H2,1H3/t8-,9+,10+,11-,12-/m1/s1
InChIKeyZGSANDPYHTXCRU-YBXAARCKSA-N
MW287.32 g/mol
LogP-1.41
Rot. Bonds5

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

(2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46885378) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46885378
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name(2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C12H21N3O5/c1-2-3-4-7-5-15(14-13-7)12-11(19)10(18)9(17)8(6-16)20-12/h5,8-12,16-19H,2-4,6H2,1H3/t8-,9+,10+,11-,12-/m1/s1
InChIKeyZGSANDPYHTXCRU-YBXAARCKSA-N
XLogP-1.41
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46885378) is (2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZGSANDPYHTXCRU-YBXAARCKSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-2-3-4-7-5-15(14-13-7)12-11(19)10(18)9(17)8(6-16)20-12/h5,8-12,16-19H,2-4,6H2,1H3/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 287.32 g/mol, XLogP of -1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46885378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).