(2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol

C13H17F4N2O4+ — CID 171400097

IUPAC(2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESC[n+]1c(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)ccc(F)c1C(F)(F)F
InChIInChI=1S/C13H16F4N2O4/c1-19-9(3-2-6(14)12(19)13(15,16)17)18-7-5-23-8(4-20)11(22)10(7)21/h2-3,7-8,10-11,20-22H,4-5H2,1H3/p+1/t7-,8+,10+,11-/m0/s1
InChIKeyJDEZGBQMZXDNGD-URPMGSGRSA-O
MW341.28 g/mol
LogP-0.44
Rot. Bonds3

About (2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 171400097) has the molecular formula C13H17F4N2O4+ and a molecular weight of 341.28 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID171400097
Molecular FormulaC13H17F4N2O4+
Molecular Weight341.28 g/mol
Exact Mass341.11
IUPAC Name(2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESC[n+]1c(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)ccc(F)c1C(F)(F)F
InChIInChI=1S/C13H16F4N2O4/c1-19-9(3-2-6(14)12(19)13(15,16)17)18-7-5-23-8(4-20)11(22)10(7)21/h2-3,7-8,10-11,20-22H,4-5H2,1H3/p+1/t7-,8+,10+,11-/m0/s1
InChIKeyJDEZGBQMZXDNGD-URPMGSGRSA-O
XLogP-0.44
TPSA85.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R,6R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 156818522
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 165180199
(2R,3R,4R,5S)-5-[(3,5-difluoro-2-pyridinyl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975282
(2R,3R,4R,5R,6S)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 167408457
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408673
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408811
(5R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 163715417
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 165180228
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 165180244
(2R,3R,4R,5S)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975288
(5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 166975420
(2R,3R,4R,6R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 166975434

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 171400097) is (2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol is C[n+]1c(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)ccc(F)c1C(F)(F)F.
What is the InChIKey of (2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is JDEZGBQMZXDNGD-URPMGSGRSA-O. The full InChI is InChI=1S/C13H16F4N2O4/c1-19-9(3-2-6(14)12(19)13(15,16)17)18-7-5-23-8(4-20)11(22)10(7)21/h2-3,7-8,10-11,20-22H,4-5H2,1H3/p+1/t7-,8+,10+,11-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 341.28 g/mol, XLogP of -0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 171400097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).