(Q82696029)

English

1-[4-Cyano-3-(trifluoromethyl)anilino]-3-[4-fluoro(~2~H_4_)benzene-1-sulfonyl]-2-methyl-1-oxopropan-2-yl beta-D-glucopyranosiduronic acid

group of stereoisomers with the chemical formula C₂₄H₂₂F₄N₂O₁₀S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

610.1182357680002 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₄H₂₂F₄N₂O₁₀S

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based on heuristic

inferred from SMILES

canonical SMILES

[2H]c1c([2H])c(S(=O)(=O)CC(C)(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)=Nc2ccc(C#N)c(C(F)(F)F)c2)c([2H])c([2H])c1F

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

[2H]c1c([2H])c(S(=O)(=O)CC(C)(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O)=Nc2ccc(C#N)c(C(F)(F)F)c2)c([2H])c([2H])c1F

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C24H22F4N2O10S/c1-23(10-41(37,38)14-6-3-12(25)4-7-14,40-21-18(33)16(31)17(32)19(39-21)20(34)35)22(36)30-13-5-2-11(9-29)15(8-13)24(26,27)28/h2-8,16-19,21,31-33H,10H2,1H3,(H,30,36)(H,34,35)/t16-,17-,18+,19-,21-,23?/m0/s1/i3D,4D,6D,7D

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InChIKey

OYKHNYWINRLUAP-PIAAOKSUSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID10697889

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(Q82696029)

1-[4-Cyano-3-(trifluoromethyl)anilino]-3-[4-fluoro(~2~H_4_)benzene-1-sulfonyl]-2-methyl-1-oxopropan-2-yl beta-D-glucopyranosiduronic acid

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