Fondaparinux , CAS No.104993-28-4

CAS: 104993-28-4 Cat. No.: F668903 Peso molecular: 1508.3 PubChem CID: 5282448

Synonyms

Fondaparinux | Natural heparin pentasaccharide | Arixtra | CHEBI:61033 | UNII-J177FOW5JL | J177FOW5JL | HSDB 7845 | DTXSID10146903 | TRISULFOAMINO HEPARIN PENTASACCHARIDE | methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-gluco

Storage

Room temperature

Specifications

Sinónimos

Fondaparinux | Natural heparin pentasaccharide | Arixtra | CHEBI:61033 | UNII-J177FOW5JL | J177FOW5JL | HSDB 7845 | DTXSID10146903 | TRISULFOAMINO HEPARIN PENTASACCHARIDE | methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-gluco

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Propiedades del producto

• ALogP: -14.7

Nombres e identificadores

• Sonrisas canónicas: COC1C(C(C(C(O1)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O
• IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• InChIKey: KANJSNBRCNMZMV-ABRZTLGGSA-N
• 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
• Isómeros SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O
• PubChem CID: 5282448
• Peso molecular: 1508.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Oligosaccharides
          • Level6 Oligosaccharide sulfates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Oligosaccharides
• Direct Parent: Oligosaccharide sulfates
• Alternative Parents: Fatty acyl glycosides O-glucuronides O-glycosyl compounds Alkyl sulfates Dicarboxylic acids and derivatives Sulfuric acid monoesters Sulfuric acid monoamides Oxanes Pyrans Secondary alcohols Carboxylic acids Oxacyclic compounds Acetals Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oligosaccharide sulfate - Fatty acyl glycoside - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Glycosyl compound - O-glycosyl compound - Dicarboxylic acid or derivatives - Fatty acyl - Sulfuric acid monoamide - Oxane - Pyran - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Sulfuric acid ester - Organic sulfuric acid or derivatives - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Acetal - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups.
• External Descriptors: oligosaccharide sulfate - amino sugar - pentasaccharide derivative

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

F10 Tclin Coagulation factor X (1 Activities)

Discover Target: F10

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SERPINC1 Tclin Antithrombin-III (0 Activities)

Discover Target: SERPINC1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 1508.300 g/mol
• XLogP3: -14.700
• Hydrogen Bond Donor Count: 19
• Hydrogen Bond Acceptor Count: 52
• Rotatable Bond Count: 30
• Exact Mass: 1506.95 Da
• Monoisotopic Mass: 1506.95 Da
• Topological Polar Surface Area: 873.000 Ų
• Heavy Atom Count: 91
• Formal Charge: 0
• Complexity: 3450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 25
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1