4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate

C17H19F3N2O10 — CID 137359331

IUPAC4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H]2O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H18N2O8.C2HF3O2/c16-14(23)8-2-1-5-17(6-8)15-13(22)12(21)9(25-15)7-24-11(20)4-3-10(18)19;3-2(4,5)1(6)7/h1-2,5-6,9,12-13,15,21-22H,3-4,7H2,(H2-,16,18,19,23);(H,6,7)/t9-,12+,13+,15+;/m0./s1
InChIKeyZPPSLYBTEQFVBL-SCMUGHGTSA-N
MW468.34 g/mol
LogP-2.60
Rot. Bonds7

About 4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate

4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate (PubChem CID 137359331) has the molecular formula C17H19F3N2O10 and a molecular weight of 468.34 g/mol. Its IUPAC name is 4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate
PubChem CID137359331
Molecular FormulaC17H19F3N2O10
Molecular Weight468.34 g/mol
Exact Mass468.10
IUPAC Name4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H]2O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H18N2O8.C2HF3O2/c16-14(23)8-2-1-5-17(6-8)15-13(22)12(21)9(25-15)7-24-11(20)4-3-10(18)19;3-2(4,5)1(6)7/h1-2,5-6,9,12-13,15,21-22H,3-4,7H2,(H2-,16,18,19,23);(H,6,7)/t9-,12+,13+,15+;/m0./s1
InChIKeyZPPSLYBTEQFVBL-SCMUGHGTSA-N
XLogP-2.60
TPSA200.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 5-2.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl decanoate
CID 118561909
[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate
CID 164745786
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
CID 169029616
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174
[(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 70789229
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride
CID 158614591
[(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
1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 147050516
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 59148232
[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 130188378

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate (CID 137359331) is 4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate is NC(=O)c1ccc[n+]([C@@H]2O[C@@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H]2O)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate?
The InChIKey is ZPPSLYBTEQFVBL-SCMUGHGTSA-N. The full InChI is InChI=1S/C15H18N2O8.C2HF3O2/c16-14(23)8-2-1-5-17(6-8)15-13(22)12(21)9(25-15)7-24-11(20)4-3-10(18)19;3-2(4,5)1(6)7/h1-2,5-6,9,12-13,15,21-22H,3-4,7H2,(H2-,16,18,19,23);(H,6,7)/t9-,12+,13+,15+;/m0./s1.
What are the key properties of 4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate?
4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate has a molecular weight of 468.34 g/mol, XLogP of -2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 137359331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).