1-Amino-1-deoxy-D-fructose Acetate - CAS 6333-49-9
Catalog: |
BB074903 |
Product Name: |
1-Amino-1-deoxy-D-fructose Acetate |
CAS: |
6333-49-9 |
Synonyms: |
NSC 5554 |
IUPAC Name: | acetic acid1-amino-3,4,5,6-tetrahydroxyhexan-2-one |
Description: | 1-Amino-1-deoxy-D-fructose Acetate is an intermediate in the synthesis of inhibitors of sphinogosine-1-phosphate (S1P) lyase for treatment of autoimmune disorders. |
Molecular Weight: | 239.22 |
Molecular Formula: | C8H17NO7 |
Canonical SMILES: | CC(=O)O.C(C(C(C(C(=O)CN)O)O)O)O |
InChI: | InChI=1S/C6H13NO5.C2H4O2/c7-1-3(9)5(11)6(12)4(10)2-81-2(3)4/h4-6,8,10-12H,1-2,7H21H3,(H,3,4) |
InChI Key: | MJTNICQSTIRWQM-UHFFFAOYSA-N |
Melting Point: | >125°C (dec.) |
Solubility: | DMSO (Slightly), Water (Slightly) |
Appearance: | Off-White Solid |
Storage: | 4°C |
References: | Zhang, H.M., et al. Tetrahedron., 69, 4041 (2013). |
Complexity: | 182 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 239.10050188 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 6 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 239.10050188 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 161Ų |
Undefined Atom Stereocenter Count: | 3 |
Undefined Bond Stereocenter Count: | 0 |
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