1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide

C10H13N2O4+ — CID 175606728

IUPAC1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+]([C@@H]2OC[C@H](O)[C@H]2O)c1
InChIInChI=1S/C10H12N2O4/c11-9(15)6-2-1-3-12(4-6)10-8(14)7(13)5-16-10/h1-4,7-8,10,13-14H,5H2,(H-,11,15)/p+1/t7-,8+,10+/m0/s1
InChIKeyXIESCYPVHCOYKF-QXFUBDJGSA-O
MW225.22 g/mol
LogP-1.68
Rot. Bonds2

About 1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide

1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide (PubChem CID 175606728) has the molecular formula C10H13N2O4+ and a molecular weight of 225.22 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide
PubChem CID175606728
Molecular FormulaC10H13N2O4+
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+]([C@@H]2OC[C@H](O)[C@H]2O)c1
InChIInChI=1S/C10H12N2O4/c11-9(15)6-2-1-3-12(4-6)10-8(14)7(13)5-16-10/h1-4,7-8,10,13-14H,5H2,(H-,11,15)/p+1/t7-,8+,10+/m0/s1
InChIKeyXIESCYPVHCOYKF-QXFUBDJGSA-O
XLogP-1.68
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydroxyoxolan-2-yl)pyridin-1-ium-3-carboxamide;methanol
CID 156745166
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,3R,4S,5R)-2-pyridin-1-ium-1-yloxane-3,4,5-triol
CID 54376888
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174
1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
CID 146564988
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride
CID 158614591
[(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 70789229

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide (CID 175606728) is 1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+]([C@@H]2OC[C@H](O)[C@H]2O)c1.
What is the InChIKey of 1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide?
The InChIKey is XIESCYPVHCOYKF-QXFUBDJGSA-O. The full InChI is InChI=1S/C10H12N2O4/c11-9(15)6-2-1-3-12(4-6)10-8(14)7(13)5-16-10/h1-4,7-8,10,13-14H,5H2,(H-,11,15)/p+1/t7-,8+,10+/m0/s1.
What are the key properties of 1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide?
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide has a molecular weight of 225.22 g/mol, XLogP of -1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 175606728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).