1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide

C13H19N2O6+ — CID 24750356

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide
SMILESO=C(NCCO)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C13H18N2O6/c16-5-3-14-12(20)8-2-1-4-15(6-8)13-11(19)10(18)9(7-17)21-13/h1-2,4,6,9-11,13,16-19H,3,5,7H2/p+1/t9-,10-,11-,13-/m1/s1
InChIKeyQFRJVCBTZHIVMK-PRULPYPASA-O
MW299.30 g/mol
LogP-2.69
Rot. Bonds5

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide (PubChem CID 24750356) has the molecular formula C13H19N2O6+ and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide
PubChem CID24750356
Molecular FormulaC13H19N2O6+
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide
SMILESO=C(NCCO)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C13H18N2O6/c16-5-3-14-12(20)8-2-1-4-15(6-8)13-11(19)10(18)9(7-17)21-13/h1-2,4,6,9-11,13,16-19H,3,5,7H2/p+1/t9-,10-,11-,13-/m1/s1
InChIKeyQFRJVCBTZHIVMK-PRULPYPASA-O
XLogP-2.69
TPSA123.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide (CID 24750356) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide is O=C(NCCO)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide?
The InChIKey is QFRJVCBTZHIVMK-PRULPYPASA-O. The full InChI is InChI=1S/C13H18N2O6/c16-5-3-14-12(20)8-2-1-4-15(6-8)13-11(19)10(18)9(7-17)21-13/h1-2,4,6,9-11,13,16-19H,3,5,7H2/p+1/t9-,10-,11-,13-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide has a molecular weight of 299.30 g/mol, XLogP of -2.69, 5 rotatable bonds, 5 hydrogen bond donors, and 6 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]-N-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 24750356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).