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1-[3-(4-Bromophenyl)-2-thioureido]-1-deoxy-b-d-glucopyranose 2,3,4,6-tetraacetate
SpectraBase Compound ID Jbpn4KWT8ZO
InChI InChI=1S/C21H25BrN2O9S/c1-10(25)29-9-16-17(30-11(2)26)18(31-12(3)27)19(32-13(4)28)20(33-16)24-21(34)23-15-7-5-14(22)6-8-15/h5-8,16-20H,9H2,1-4H3,(H2,23,24,34)/t16-,17-,18+,19-,20-/m1/s1
InChIKey KTCOUUCOWIKQSP-OUUBHVDSSA-N
Mol Weight 561.4 g/mol
Molecular Formula C21H25BrN2O9S
Exact Mass 560.046415 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Ke2rg8QlMdg
Name 1-[3-(4-Bromophenyl)-2-thioureido]-1-deoxy-b-d-glucopyranose 2,3,4,6-tetraacetate
CAS Registry Number 94273-12-8
Comments Structure changed after expert review
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H25BrN2O9S
InChI InChI=1S/C21H25BrN2O9S/c1-10(25)29-9-16-17(30-11(2)26)18(31-12(3)27)19(32-13(4)28)20(33-16)24-21(34)23-15-7-5-14(22)6-8-15/h5-8,16-20H,9H2,1-4H3,(H2,23,24,34)/t16-,17-,18+,19-,20-/m1/s1
InChIKey KTCOUUCOWIKQSP-OUUBHVDSSA-N
Molecular Weight 561.400 g/mol
SMILES N([C@]1([C@@]([C@]([C@](OC(C)=O)([C@](O1)(COC(C)=O)[H])[H])(OC(C)=O)[H])(OC(C)=O)[H])[H])C(=S)Nc1ccc(cc1)Br
SPLASH splash10-0006-9100000000-fc88f4b7cd4313b433c6
Synonyms 2,3,4,6-Tetra-O-acetyl-N-[(4-bromoanilino)carbothioyl]hexopyranosylamine [3,4,5-triacetyloxy-6-[(4-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate Acetic acid [3,4,5-triacetyloxy-6-[[(4-bromoanilino)-sulfanylidenemethyl]amino]-2-oxanyl]methyl ester [3,4,5-triacetoxy-6-[(4-bromophenyl)carbamothioylamino]tetrahydropyran-2-yl]methyl acetate [3,4,5-triacetyloxy-6-[(4-bromophenyl)carbamothioylamino]oxan-2-yl]methyl ethanoate Acetic acid [3,4,5-triacetoxy-6-[(4-bromophenyl)thiocarbamoylamino]tetrahydropyran-2-yl]methyl ester
Wiley ID 1470220