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Substance Name: 8-(4-Bromo-2,3-dioxobutylthio)NAD
RN: 154591-46-5
InChIKey: JVFWELCYPMCOKD-BDYRSLACSA-N

Note

  • Affinity label for NAD-specific isocitrate dehydrogenase.

Molecular Weight

  • 875.533
 
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Names and Synonyms

Name of Substance

  • 8-(4-Bromo-2,3-dioxobutylthio)NAD

Synonyms

  • 8-(4-Bromo-2,3-dioxobutylthio)nicotinamide adenine dinucleotide
  • 8-Bdb-tnad

Systematic Name

  • Adenosine 5'-(trihydrogen diphosphate), 8-((4-bromo-2,3-dioxobutyl)thio)-, P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt

Registry Numbers

CAS Registry Number

  • 154591-46-5

System Generated Number

  • 0154591465

Structure Descriptors

InChI

1S/C15H19BrN4O12P2S.C12H17N2O4/c16-1-5(21)6(22)3-35-15-8(9-10(20-15)14(17)19-4-18-9)13-12(24)11(23)7(31-13)2-30-34(28,29)32-33(25,26)27;1-2-8-9(15)10(16)12(18-8)14-5-3-4-7(6-14)11(13)17/h4,7-8,11-13,23-24H,1-3H2,(H,28,29)(H2,17,18,19)(H2,25,26,27);3-6,8-10,12,15-16H,2H2,1H3,(H2,13,17)/t7-,8+,11-,12-,13?;8-,9-,10-,12?/m11/s1

InChIKey

JVFWELCYPMCOKD-BDYRSLACSA-N

Smiles

c1[n@@](cc(cc1)C(=O)N)[C@@H]1[C@H](O)[C@@H]([C@H](O1)CC)O.P(O)(=O)(O)O[P@@](OC[C@@H]1[C@H]([C@H]([C@H](O1)[C@H]1C(=Nc2c1ncnc2N)SCC(=O)C(=O)CBr)O)O)(=O)O