| CAS Number | 60280-58-2 |
| Catalog Number | AG00EDWS(AGN-PC-0SVJ86) |
| Chemical Name | Gal beta(1-3)GalNAc-alpha-Thr |
| IUPAC Name | (2S,3R)-3-[(2S,3S,4R,5R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminobutanoic acid |
| InChI | InChI=1S/C18H32N2O13/c1-5(9(19)16(28)29)30-17-10(20-6(2)23)15(12(25)8(4-22)31-17)33-18-14(27)13(26)11(24)7(3-21)32-18/h5,7-15,17-18,21-22,24-27H,3-4,19H2,1-2H3,(H,20,23)(H,28,29)/t5-,7?,8?,9+,10+,11+,12+,13+,14+,15-,17+,18+/m1/s1 |
| InChI Key | VWNOCGQJSBAAFO-GUKJDGKFSA-N |
| MDL Number | MFCD02683396 |
| Molecular Formula | C18H32N2O13 |
| Molecular Weight | 484.4523 |
| SMILES | C[C@@H](O[C@H]1OC(CO)[C@@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O)[C@H](N)C(O)=O |
| Synonyms | T Epitope, Threonyl,
60280-58-2,
CTK8B4110,
ANW-43912,
AKOS030242524,
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| Complexity | 669 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 10 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 484.19g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 9 |
| Isotope Atom Count | 0 |
| Molecular Weight | 484.455g/mol |
| Monoisotopic Mass | 484.19g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 251A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -6.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number