methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

C12H17NO9P+ — CID 162496773

IUPACmethyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c1
InChIInChI=1S/C12H16NO9P/c1-20-12(16)7-3-2-4-13(5-7)11-10(15)9(14)8(22-11)6-21-23(17,18)19/h2-5,8-11,14-15H,6H2,1H3,(H-,17,18,19)/p+1/t8-,9+,10?,11-/m1/s1
InChIKeyFNKBTJVIYDSGAE-KJLIAQIISA-O
MW350.24 g/mol
LogP-1.51
Rot. Bonds5

About methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 162496773) has the molecular formula C12H17NO9P+ and a molecular weight of 350.24 g/mol. Its IUPAC name is methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
PubChem CID162496773
Molecular FormulaC12H17NO9P+
Molecular Weight350.24 g/mol
Exact Mass350.06
IUPAC Namemethyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c1
InChIInChI=1S/C12H16NO9P/c1-20-12(16)7-3-2-4-13(5-7)11-10(15)9(14)8(22-11)6-21-23(17,18)19/h2-5,8-11,14-15H,6H2,1H3,(H-,17,18,19)/p+1/t8-,9+,10?,11-/m1/s1
InChIKeyFNKBTJVIYDSGAE-KJLIAQIISA-O
XLogP-1.51
TPSA146.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
CID 167641680
[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 157274250
bis(2-aminoacetic acid);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
CID 175606725
[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 146462888
[(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium
CID 146317292
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 146307462
[(2S,3R,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46936370
[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 91746274
[(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
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154
[(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 methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (CID 162496773) is methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is COC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c1.
What is the InChIKey of methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The InChIKey is FNKBTJVIYDSGAE-KJLIAQIISA-O. The full InChI is InChI=1S/C12H16NO9P/c1-20-12(16)7-3-2-4-13(5-7)11-10(15)9(14)8(22-11)6-21-23(17,18)19/h2-5,8-11,14-15H,6H2,1H3,(H-,17,18,19)/p+1/t8-,9+,10?,11-/m1/s1.
What are the key properties of methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 350.24 g/mol, XLogP of -1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 162496773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).