Cas no 104993-28-4 (Fondaparinux)

Fondaparinux structure
Fondaparinux structure
Product Name:Fondaparinux
CAS No:104993-28-4
MF:C31H53N3O49S8
MW:1508.26322
CID:217251
PubChem ID:5282448
Update Time:2024-11-05

Fondaparinux Chemical and Physical Properties

Names and Identifiers

    • Heparin pentasaccharide
    • 4)-2-deoxy-2-(sulfoamino)-,6-(hydrogen sulfate)
    • 4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(1&reg
    • 4)-O-2-O-sulfo-a-L-idopyranuronosyl-(1&reg
    • 4)-O-b-D-glucopyranuronosyl-(1&reg
    • a-D-Glucopyranoside, methylO-2-deoxy-6-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(1&reg
    • CHEMBL1201202
    • GTPL6819
    • Fondaparinux
    • Methyl-O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyra-nuronosyl-(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)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside
    • 104993-28-4
    • BDBM50511579
    • TRISULFOAMINO HEPARIN PENTASACCHARIDE
    • SCHEMBL17655218
    • HSDB 7845
    • Q27077698
    • FONDAPARINUX [HSDB]
    • methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside
    • fondaparin
    • UNII-J177FOW5JL
    • FONDAPARINUX [WHO-DD]
    • a-D-Glucopyranoside, methylO-2-deoxy-6-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(14)-O-b-D-glucopyranuronosyl-(14)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(14)-O-2-O-sulfo-a-L-idopyranuronosyl-(14)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate)
    • J177FOW5JL
    • alpha-D-Glucopyranoside, methyl 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)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate)
    • FONDAPARINUX [VANDF]
    • Arixtra
    • DTXCID9069394
    • DTXSID10146903
    • NS00078767
    • Natural heparin pentasaccharide
    • CHEBI:61033
    • DB00569
    • EN300-19769274
    • SR 90107
    • Inchi: InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1
    • InChI Key: KANJSNBRCNMZMV-ABRZTLGGSA-N
    • SMILES: S(N[C@H]1[C@@H](O[C@@H]2[C@H](C(=O)O)O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)O)O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)OC)O[C@H](COS(=O)(=O)O)[C@H]([C@@H]1OS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)O1)O)O)NS(=O)(=O)O)O)O)(=O)(=O)O

Computed Properties

  • Exact Mass: 1506.951
  • Monoisotopic Mass: 1506.951
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 19
  • Hydrogen Bond Acceptor Count: 52
  • Heavy Atom Count: 91
  • Rotatable Bond Count: 30
  • Complexity: 3450
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 25
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 873A^2
  • XLogP3: -14.7

Experimental Properties

  • Density: 2.27
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.741
  • PSA: 872.52000
  • LogP: -3.93100
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