[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate

C13H18N2O9P+ — CID 149456850

IUPAC[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1C(O)[C@@H](COP(=O)(O)O)O[C@H]1[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C13H17N2O9P/c1-7(16)23-11-10(17)9(6-22-25(19,20)21)24-13(11)15-4-2-3-8(5-15)12(14)18/h2-5,9-11,13,17H,6H2,1H3,(H3-,14,18,19,20,21)/p+1/t9-,10?,11?,13-/m1/s1
InChIKeyYYSMBJQIMJKVCC-ZUYNKMSQSA-O
MW377.27 g/mol
LogP-1.63
Rot. Bonds6

About [(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate

[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate (PubChem CID 149456850) has the molecular formula C13H18N2O9P+ and a molecular weight of 377.27 g/mol. Its IUPAC name is [(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
PubChem CID149456850
Molecular FormulaC13H18N2O9P+
Molecular Weight377.27 g/mol
Exact Mass377.07
IUPAC Name[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1C(O)[C@@H](COP(=O)(O)O)O[C@H]1[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C13H17N2O9P/c1-7(16)23-11-10(17)9(6-22-25(19,20)21)24-13(11)15-4-2-3-8(5-15)12(14)18/h2-5,9-11,13,17H,6H2,1H3,(H3-,14,18,19,20,21)/p+1/t9-,10?,11?,13-/m1/s1
InChIKeyYYSMBJQIMJKVCC-ZUYNKMSQSA-O
XLogP-1.63
TPSA169.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 5-1.63
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'}

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Related Compounds

[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 157274250
bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate
CID 146470911
[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
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020
[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 130187489
methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 162496773
[(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 166721157
[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 121300373
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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate (CID 149456850) is [(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate is CC(=O)OC1C(O)[C@@H](COP(=O)(O)O)O[C@H]1[n+]1cccc(C(N)=O)c1.
What is the InChIKey of [(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate?
The InChIKey is YYSMBJQIMJKVCC-ZUYNKMSQSA-O. The full InChI is InChI=1S/C13H17N2O9P/c1-7(16)23-11-10(17)9(6-22-25(19,20)21)24-13(11)15-4-2-3-8(5-15)12(14)18/h2-5,9-11,13,17H,6H2,1H3,(H3-,14,18,19,20,21)/p+1/t9-,10?,11?,13-/m1/s1.
What are the key properties of [(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate?
[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate has a molecular weight of 377.27 g/mol, XLogP of -1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 149456850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).