(2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide

C10H15NO5 — CID 174476280

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide
SMILESOC[C@H]1O[C@@H]([n+]2ccccc2)[C@H](O)[C@@H]1O.[OH-]
InChIInChI=1S/C10H14NO4.H2O/c12-6-7-8(13)9(14)10(15-7)11-4-2-1-3-5-11;/h1-5,7-10,12-14H,6H2;1H2/q+1;/p-1/t7-,8-,9-,10-;/m1./s1
InChIKeyLHZVAKWXKQPHNC-WFFMJNDQSA-M
MW229.23 g/mol
LogP-1.59
Rot. Bonds2

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide (PubChem CID 174476280) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide
PubChem CID174476280
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide
SMILESOC[C@H]1O[C@@H]([n+]2ccccc2)[C@H](O)[C@@H]1O.[OH-]
InChIInChI=1S/C10H14NO4.H2O/c12-6-7-8(13)9(14)10(15-7)11-4-2-1-3-5-11;/h1-5,7-10,12-14H,6H2;1H2/q+1;/p-1/t7-,8-,9-,10-;/m1./s1
InChIKeyLHZVAKWXKQPHNC-WFFMJNDQSA-M
XLogP-1.59
TPSA103.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride
CID 158526570
(2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174148579
1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 147050516
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 59148232
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10624912
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
CID 18598956
CID 18598956
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide (CID 174476280) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide is OC[C@H]1O[C@@H]([n+]2ccccc2)[C@H](O)[C@@H]1O.[OH-].
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide?
The InChIKey is LHZVAKWXKQPHNC-WFFMJNDQSA-M. The full InChI is InChI=1S/C10H14NO4.H2O/c12-6-7-8(13)9(14)10(15-7)11-4-2-1-3-5-11;/h1-5,7-10,12-14H,6H2;1H2/q+1;/p-1/t7-,8-,9-,10-;/m1./s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide has a molecular weight of 229.23 g/mol, XLogP of -1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide is sourced from PubChem (CID 174476280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).