(2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C12H21N3O6 — CID 46885980

IUPAC(2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C12H21N3O6/c16-4-2-1-3-7-5-15(14-13-7)12-11(20)10(19)9(18)8(6-17)21-12/h5,8-12,16-20H,1-4,6H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyDIUAYGKRJPQJDV-YBXAARCKSA-N
MW303.32 g/mol
LogP-2.43
Rot. Bonds6

About (2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46885980) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46885980
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C12H21N3O6/c16-4-2-1-3-7-5-15(14-13-7)12-11(20)10(19)9(18)8(6-17)21-12/h5,8-12,16-20H,1-4,6H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyDIUAYGKRJPQJDV-YBXAARCKSA-N
XLogP-2.43
TPSA141.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46885980) is (2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCCCCc1cn([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-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DIUAYGKRJPQJDV-YBXAARCKSA-N. The full InChI is InChI=1S/C12H21N3O6/c16-4-2-1-3-7-5-15(14-13-7)12-11(20)10(19)9(18)8(6-17)21-12/h5,8-12,16-20H,1-4,6H2/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 303.32 g/mol, XLogP of -2.43, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[4-(4-hydroxybutyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46885980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).