Detralfate
Basic information
- CAS
37209-31-7- Standard SMILES
C[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O- InChIKey
MJBAKMXCLOFQBX-NCFXGAEVSA-N- Molecular formula
- C12H22O25S5
- Average molar mass
- 726.6 g/mol
- Monoisotopic mass
- 725.9053721
Names & identifiers
- Preferred name
- Detralfate
- IUPAC
- [(2S,3R,4S,5R,6R)-2-hydroxy-6-[[(2S,3R,4S,5R,6R)-5-hydroxy-6-methyl-3,4-disulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxyoxan-4-yl] hydrogen sulfate
- English name
- Detralfate
- Molecular formula
- C12H22O25S5
- Molecular weight
- 726.61308
Names & synonyms
DetralfateDetralfatoDetralfatum37209-31-7YD5EC2W2Z5RefChem:132339GlyTouCan:G00023POG00023PODetralfate [INN]Detralfato [INN-Spanish]Detralfatum [INN-Latin]Dextran sulfate sodium aluminium
Show more names
[(2S,3R,4S,5R,6R)-2-hydroxy-6-[[(2S,3R,4S,5R,6R)-5-hydroxy-6-methyl-3,4-disulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxyoxan-4-yl] hydrogen sulfateUNII-YD5EC2W2Z5orb1697474DTXSID601351400AKOS040751534(2S,3R,4S,5R,6R)-2-hydroxy-6-((((2S,3R,4S,5R,6R)-5-hydroxy-6-methyl-3,4-bis(sulfooxy)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triyl tris(hydrogen sulfate)NS00123461T31392
Database identifiers
- CAS
37209-31-7- PubChem CID
- 3084656
- DTXSID
DTXSID601351400- UNII
- YD5EC2W2Z5
Properties
Computed structural properties
- XLogP
- -6.2
- Topological polar surface area
- 428 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 25
- Rotatable bonds
- 13
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,460
Physicochemical properties
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 EC2W2Z5 · YD5EC2W2Z5
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Related reactions
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Compound notes
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