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Substance Name: IC 831423
RN: 88096-19-9
InChIKey: XMJBLVNFVOFYMX-QXEJRSLWSA-N

Note

  • Synthetic pentasaccharide representing minimum binding sequence of heparin to antithrombin III.

Molecular Formula

  • C30-H51-N3-O49-S8

Molecular Weight

  • 1494.23
 
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Names and Synonyms

Name of Substance

  • IC 831423

Synonyms

  • Heparin pentasaccharide
  • IC-83.1423

Systematic Name

  • D-Glucose, O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranuronosyl-(1-4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-4)

Registry Numbers

CAS Registry Number

  • 88096-19-9

System Generated Number

  • 0088096199

Structure Descriptors

InChI

1S/C30H51N3O49S8/c34-1-6(31-83(46,47)48)12(36)21(26(45)82-90(67,68)69)78-27-5(2-70-86(55,56)57)11(35)19(22(79-27)24(41)42)76-29-10(33-85(52,53)54)18(81-89(64,65)66)17(8(74-29)4-72-88(61,62)63)75-30-16(40)15(39)20(23(80-30)25(43)44)77-28-9(32-84(49,50)51)14(38)13(37)7(73-28)3-71-87(58,59)60/h1,5-23,26-33,35-40,45H,2-4H2,(H,41,42)(H,43,44)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/t5-,6+,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23+,26-,27-,28-,29-,30-/m1/s1

InChIKey

XMJBLVNFVOFYMX-QXEJRSLWSA-N

Smiles

S(N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](COS(=O)(=O)O)[C@H](O[C@@H]([C@@H]([C@H](C=O)NS(=O)(=O)O)O)[C@@H](OS(O)(=O)=O)O)O[C@H]2C(=O)O)O[C@H](COS(O)(=O)=O)[C@H](O[C@H]2[C@@H]([C@@H](O)[C@H](O[C@H]3O[C@H](COS(=O)(O)=O)[C@H]([C@@H]([C@H]3NS(=O)(=O)O)O)O)[C@H](C(O)=O)O2)O)[C@@H]1OS(O)(=O)=O)(=O)(=O)O