1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate

C12H15NO7 — CID 24771779

IUPAC1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate
SMILESO=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11-/m1/s1
InChIKeyCRXJVFIHZPTDKA-KAMPLNKDSA-N
MW285.25 g/mol
LogP-3.69
Rot. Bonds3

About 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate

1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 24771779) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate
PubChem CID24771779
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate
SMILESO=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11-/m1/s1
InChIKeyCRXJVFIHZPTDKA-KAMPLNKDSA-N
XLogP-3.69
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 5-3.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate with MolForge

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Related Compounds

Nicotinamide Riboside
CID 439924
3-Carboxy-1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-Hydroxymethyl-Tetrahydro-Furan-2-Yl)-Pyridinium
CID 161234
Nicotinate D-ribonucleotide
CID 121992
(Tetrahydro-2-furanyl)methyl 3-pyridinecarboxylate
CID 6260
Pyridinium, 3-(aminocarbonyl)-1-beta-D-ribofuranosyl-, chloride (1:1)
CID 90480033
1-[3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylate
CID 25203005
Nicotinate mononucleotide
CID 121991
D-Ribosylnicotinate
CID 161233
beta-nicotinate D-ribonucleotide
CID 46878382
Nicotinic acid mononucleotide
CID 5288991
3-Pyridinecarboxylic acid, 2-hydroxyethyl ester
CID 19222
1-(|A-D-ribofuranosyl)-nicotinamide
CID 940

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate?
The IUPAC name of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate (CID 24771779) is 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate is O=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate?
The InChIKey is CRXJVFIHZPTDKA-KAMPLNKDSA-N. The full InChI is InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate?
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 285.25 g/mol, XLogP of -3.69, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 24771779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).