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

C16H18F3N2O9S+ — CID 166721157

IUPAC[(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](COS(=O)(=O)C(F)(F)F)OC([n+]2cccc(C(N)=O)c2)[C@@H]1OC(C)=O
InChIInChI=1S/C16H17F3N2O9S/c1-8(22)28-12-11(7-27-31(25,26)16(17,18)19)30-15(13(12)29-9(2)23)21-5-3-4-10(6-21)14(20)24/h3-6,11-13,15H,7H2,1-2H3,(H-,20,24)/p+1/t11-,12-,13-,15?/m1/s1
InChIKeyCVYACQYTQGPBIG-OSBVZDBCSA-O
MW471.39 g/mol
LogP-0.30
Rot. Bonds7

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

[(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 166721157) has the molecular formula C16H18F3N2O9S+ and a molecular weight of 471.39 g/mol. Its IUPAC name is [(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate
PubChem CID166721157
Molecular FormulaC16H18F3N2O9S+
Molecular Weight471.39 g/mol
Exact Mass471.07
IUPAC Name[(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](COS(=O)(=O)C(F)(F)F)OC([n+]2cccc(C(N)=O)c2)[C@@H]1OC(C)=O
InChIInChI=1S/C16H17F3N2O9S/c1-8(22)28-12-11(7-27-31(25,26)16(17,18)19)30-15(13(12)29-9(2)23)21-5-3-4-10(6-21)14(20)24/h3-6,11-13,15H,7H2,1-2H3,(H-,20,24)/p+1/t11-,12-,13-,15?/m1/s1
InChIKeyCVYACQYTQGPBIG-OSBVZDBCSA-O
XLogP-0.30
TPSA152.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 169439502
[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 149456850
[(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 130188379
1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidothioate;hydrobromide
CID 171375969
N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide
CID 171375970
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate
CID 91420073
[(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate
CID 170058845
[4-[(E)-2-[3,5-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 130443285
[(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate
CID 146565008
[(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 140875335
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,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate (CID 166721157) is [(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](COS(=O)(=O)C(F)(F)F)OC([n+]2cccc(C(N)=O)c2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is CVYACQYTQGPBIG-OSBVZDBCSA-O. The full InChI is InChI=1S/C16H17F3N2O9S/c1-8(22)28-12-11(7-27-31(25,26)16(17,18)19)30-15(13(12)29-9(2)23)21-5-3-4-10(6-21)14(20)24/h3-6,11-13,15H,7H2,1-2H3,(H-,20,24)/p+1/t11-,12-,13-,15?/m1/s1.
What are the key properties of [(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 471.39 g/mol, XLogP of -0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 166721157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).