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

C11H15ClN2O5 — CID 90480033

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.[Cl-]
InChIInChI=1S/C11H14N2O5.ClH/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;/h1-4,7-9,11,14-16H,5H2,(H-,12,17);1H/t7-,8-,9-,11-;/m1./s1
InChIKeyYABIFCKURFRPPO-IVOJBTPCSA-N
MW290.70 g/mol
LogP-5.31
Rot. Bonds3

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride (PubChem CID 90480033) has the molecular formula C11H15ClN2O5 and a molecular weight of 290.70 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride
PubChem CID90480033
Molecular FormulaC11H15ClN2O5
Molecular Weight290.70 g/mol
Exact Mass290.07
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.[Cl-]
InChIInChI=1S/C11H14N2O5.ClH/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;/h1-4,7-9,11,14-16H,5H2,(H-,12,17);1H/t7-,8-,9-,11-;/m1./s1
InChIKeyYABIFCKURFRPPO-IVOJBTPCSA-N
XLogP-5.31
TPSA116.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 5-5.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride (CID 90480033) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride is NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.[Cl-].
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride?
The InChIKey is YABIFCKURFRPPO-IVOJBTPCSA-N. The full InChI is InChI=1S/C11H14N2O5.ClH/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;/h1-4,7-9,11,14-16H,5H2,(H-,12,17);1H/t7-,8-,9-,11-;/m1./s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide chloride has a molecular weight of 290.70 g/mol, XLogP of -5.31, 3 rotatable bonds, 4 hydrogen bond donors, and 5 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]pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 90480033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).