(2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol

C10H14NO4+ — CID 54376888

IUPAC(2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H]([n+]2ccccc2)OC[C@H]1O
InChIInChI=1S/C10H14NO4/c12-7-6-15-10(9(14)8(7)13)11-4-2-1-3-5-11/h1-5,7-10,12-14H,6H2/q+1/t7-,8+,9-,10-/m1/s1
InChIKeyUXDLBZIJBHKKAT-UTINFBMNSA-N
MW212.22 g/mol
LogP-1.41
Rot. Bonds1

About (2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol

(2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol (PubChem CID 54376888) has the molecular formula C10H14NO4+ and a molecular weight of 212.22 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol
PubChem CID54376888
Molecular FormulaC10H14NO4+
Molecular Weight212.22 g/mol
Exact Mass212.09
IUPAC Name(2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H]([n+]2ccccc2)OC[C@H]1O
InChIInChI=1S/C10H14NO4/c12-7-6-15-10(9(14)8(7)13)11-4-2-1-3-5-11/h1-5,7-10,12-14H,6H2/q+1/t7-,8+,9-,10-/m1/s1
InChIKeyUXDLBZIJBHKKAT-UTINFBMNSA-N
XLogP-1.41
TPSA73.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol (CID 54376888) is (2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H]([n+]2ccccc2)OC[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol?
The InChIKey is UXDLBZIJBHKKAT-UTINFBMNSA-N. The full InChI is InChI=1S/C10H14NO4/c12-7-6-15-10(9(14)8(7)13)11-4-2-1-3-5-11/h1-5,7-10,12-14H,6H2/q+1/t7-,8+,9-,10-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol?
(2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol has a molecular weight of 212.22 g/mol, XLogP of -1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol is sourced from PubChem (CID 54376888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).