1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide

C11H14BrClN2O4 — CID 168818578

IUPAC1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2Cl)c1.[Br-]
InChIInChI=1S/C11H13ClN2O4.BrH/c12-8-9(16)7(5-15)18-11(8)14-3-1-2-6(4-14)10(13)17;/h1-4,7-9,11,15-16H,5H2,(H-,13,17);1H/t7-,8+,9-,11-;/m1./s1
InChIKeyXYUFRKXLUYAYJU-FJUHTSHGSA-N
MW353.60 g/mol
LogP-4.07
Rot. Bonds3

About 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide

1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide (PubChem CID 168818578) has the molecular formula C11H14BrClN2O4 and a molecular weight of 353.60 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
PubChem CID168818578
Molecular FormulaC11H14BrClN2O4
Molecular Weight353.60 g/mol
Exact Mass351.98
IUPAC Name1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2Cl)c1.[Br-]
InChIInChI=1S/C11H13ClN2O4.BrH/c12-8-9(16)7(5-15)18-11(8)14-3-1-2-6(4-14)10(13)17;/h1-4,7-9,11,15-16H,5H2,(H-,13,17);1H/t7-,8+,9-,11-;/m1./s1
InChIKeyXYUFRKXLUYAYJU-FJUHTSHGSA-N
XLogP-4.07
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 5-4.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 68920747
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
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide
CID 126525071
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride
CID 158526570
1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 74961197
1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
CID 146564988
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 175606728
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174
[(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 70789229
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride
CID 158614591

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide?
The IUPAC name of 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide (CID 168818578) is 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide?
The canonical SMILES for 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide is NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2Cl)c1.[Br-].
What is the InChIKey of 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide?
The InChIKey is XYUFRKXLUYAYJU-FJUHTSHGSA-N. The full InChI is InChI=1S/C11H13ClN2O4.BrH/c12-8-9(16)7(5-15)18-11(8)14-3-1-2-6(4-14)10(13)17;/h1-4,7-9,11,15-16H,5H2,(H-,13,17);1H/t7-,8+,9-,11-;/m1./s1.
What are the key properties of 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide?
1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide has a molecular weight of 353.60 g/mol, XLogP of -4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide is sourced from PubChem (CID 168818578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).