[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C12H17NO8P+ — CID 157274250

IUPAC[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)C(O)[C@@H]2O)c1
InChIInChI=1S/C12H16NO8P/c1-7(14)8-3-2-4-13(5-8)12-11(16)10(15)9(21-12)6-20-22(17,18)19/h2-5,9-12,15-16H,6H2,1H3,(H-,17,18,19)/p+1/t9-,10?,11+,12-/m1/s1
InChIKeyOKXLYEWHVJAEFT-SGUBAKSOSA-O
MW334.24 g/mol
LogP-1.09
Rot. Bonds5

About [(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 157274250) has the molecular formula C12H17NO8P+ and a molecular weight of 334.24 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID157274250
Molecular FormulaC12H17NO8P+
Molecular Weight334.24 g/mol
Exact Mass334.07
IUPAC Name[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)C(O)[C@@H]2O)c1
InChIInChI=1S/C12H16NO8P/c1-7(14)8-3-2-4-13(5-8)12-11(16)10(15)9(21-12)6-20-22(17,18)19/h2-5,9-12,15-16H,6H2,1H3,(H-,17,18,19)/p+1/t9-,10?,11+,12-/m1/s1
InChIKeyOKXLYEWHVJAEFT-SGUBAKSOSA-O
XLogP-1.09
TPSA137.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 162496773
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
methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
CID 167641680
[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 91746274
[(2S,3R,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46936370
[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 149456850
[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
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
[(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 70789229
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 [(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 157274250) is [(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)C(O)[C@@H]2O)c1.
What is the InChIKey of [(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is OKXLYEWHVJAEFT-SGUBAKSOSA-O. The full InChI is InChI=1S/C12H16NO8P/c1-7(14)8-3-2-4-13(5-8)12-11(16)10(15)9(21-12)6-20-22(17,18)19/h2-5,9-12,15-16H,6H2,1H3,(H-,17,18,19)/p+1/t9-,10?,11+,12-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 334.24 g/mol, XLogP of -1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 157274250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).