Heparin disaccharide III-S sodium salt
Basic information
- CAS
136098-03-8- Standard SMILES
O=C([O-])C1=C[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])C(O)O[C@@H]2CO)O1.[Na+].[Na+].[Na+]- InChIKey
KNWWWYJQBVFLQC-LXROVJCJSA-K- Molecular formula
- C12H16NNa3O16S2
- Average molar mass
- 563.4 g/mol
- Monoisotopic mass
- 562.96035862
Names & identifiers
- Preferred name
- Heparin disaccharide III-S sodium salt
- IUPAC
- trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
- English name
- ALPHA-DELTA-UA-2S-[1->4]-GLCNS SODIUM SALT
- Molecular formula
- C12H16NNa3O16S2
- Molecular weight
- 563.35
Names & synonyms
136098-03-8Heparin disaccharide III-S sodium saltHEPARIN DISACCHARIDE III-S TRISODIUM SALTtrisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylateKNWWWYJQBVFLQC-LXROVJCJSA-KMFCD00466933OH289082- Deoxy- 4- O- (4- deoxy- 2- O- sulfo- ?- L- threo- hex- 4- enopyranuronosyl) - 2- (sulfoamino) - D- glucose sodium (1:3)trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)tetrahydropyran-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylateDISACCHARIDE III-SDELTAUA-2S->GLCNS NA3(α-△ua-2s-[1→4]-glcns)
Show more names
heparin disaccharide iii-S sodiumALPHA-DELTA-UA-2S-[1->4]-GLCNS SODIUM SALTtrisodium:(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
Properties
Computed structural properties
- Topological polar surface area
- 301 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 5
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 858
Physicochemical properties
- storage temp.
- 20 °C · −20°C
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
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Compound notes
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