1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride

C11H14ClNO6 — CID 158526570

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride
SMILESO=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.[Cl-]
InChIInChI=1S/C11H13NO6.ClH/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17;/h1-4,7-10,13-15H,5H2;1H/t7-,8-,9-,10-;/m1./s1
InChIKeyLERKFQBMAWCHDG-WFFMJNDQSA-N
MW291.69 g/mol
LogP-4.71
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride (PubChem CID 158526570) has the molecular formula C11H14ClNO6 and a molecular weight of 291.69 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride
PubChem CID158526570
Molecular FormulaC11H14ClNO6
Molecular Weight291.69 g/mol
Exact Mass291.05
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride
SMILESO=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.[Cl-]
InChIInChI=1S/C11H13NO6.ClH/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17;/h1-4,7-10,13-15H,5H2;1H/t7-,8-,9-,10-;/m1./s1
InChIKeyLERKFQBMAWCHDG-WFFMJNDQSA-N
XLogP-4.71
TPSA111.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 5-4.71
H-Bond Donors ≤ 54
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)-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,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 91746274
[(2S,3R,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46936370
heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 170058849
bis(2-aminoacetic acid);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
CID 175606725
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide
CID 174476280
(2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174148579
1-[(2S,3R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 68920747
1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
CID 168818578
5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione
CID 167691822
2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
CID 74603526

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride (CID 158526570) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride is O=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.[Cl-].
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride?
The InChIKey is LERKFQBMAWCHDG-WFFMJNDQSA-N. The full InChI is InChI=1S/C11H13NO6.ClH/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17;/h1-4,7-10,13-15H,5H2;1H/t7-,8-,9-,10-;/m1./s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride has a molecular weight of 291.69 g/mol, XLogP of -4.71, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride is sourced from PubChem (CID 158526570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).