1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol

C11H17N2O5+ — CID 156745166

IUPAC1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol
SMILESCO.NC(=O)c1ccc[n+](C2OCC(O)C2O)c1
InChIInChI=1S/C10H12N2O4.CH4O/c11-9(15)6-2-1-3-12(4-6)10-8(14)7(13)5-16-10;1-2/h1-4,7-8,10,13-14H,5H2,(H-,11,15);2H,1H3/p+1
InChIKeyCPUPLFAGJWXQCK-UHFFFAOYSA-O
MW257.27 g/mol
LogP-2.07
Rot. Bonds2

About 1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol

1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol (PubChem CID 156745166) has the molecular formula C11H17N2O5+ and a molecular weight of 257.27 g/mol. Its IUPAC name is 1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol.

Molecular Properties

Compound Name1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol
PubChem CID156745166
Molecular FormulaC11H17N2O5+
Molecular Weight257.27 g/mol
Exact Mass257.11
IUPAC Name1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol
SMILESCO.NC(=O)c1ccc[n+](C2OCC(O)C2O)c1
InChIInChI=1S/C10H12N2O4.CH4O/c11-9(15)6-2-1-3-12(4-6)10-8(14)7(13)5-16-10;1-2/h1-4,7-8,10,13-14H,5H2,(H-,11,15);2H,1H3/p+1
InChIKeyCPUPLFAGJWXQCK-UHFFFAOYSA-O
XLogP-2.07
TPSA116.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-2.07
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,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 175606728
1-[(2R,3R,4R)-3,4-dihydroxy-2,3,4,5-tetrahydrofuran-5-ylium-2-yl]pyridin-1-ium-3-carboxamide
CID 154573604
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-[(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
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride
CID 158614591
(2R,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol
CID 54376888
[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 149456850
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
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020
bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate
CID 146470911

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol?
The IUPAC name of 1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol (CID 156745166) is 1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol.
What is the SMILES notation for 1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol?
The canonical SMILES for 1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol is CO.NC(=O)c1ccc[n+](C2OCC(O)C2O)c1.
What is the InChIKey of 1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol?
The InChIKey is CPUPLFAGJWXQCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2O4.CH4O/c11-9(15)6-2-1-3-12(4-6)10-8(14)7(13)5-16-10;1-2/h1-4,7-8,10,13-14H,5H2,(H-,11,15);2H,1H3/p+1.
What are the key properties of 1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol?
1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol has a molecular weight of 257.27 g/mol, XLogP of -2.07, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol is sourced from PubChem (CID 156745166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).