| CAS Number | 1858224-04-0 |
| Catalog Number | AG00IMJ6(AGN-PC-0WQUO6) |
| Chemical Name | Neu5Ac alpha(2-6)GalNAc-alpha-pNP |
| IUPAC Name | (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
| InChI | InChI=1S/C25H35N3O16/c1-10(30)26-17-14(32)7-25(24(37)38,44-22(17)19(34)15(33)8-29)41-9-16-20(35)21(36)18(27-11(2)31)23(43-16)42-13-5-3-12(4-6-13)28(39)40/h3-6,14-23,29,32-36H,7-9H2,1-2H3,(H,26,30)(H,27,31)(H,37,38)/t14-,15+,16+,17+,18+,19+,20-,21+,22+,23-,25+/m0/s1 |
| InChI Key | LRTAJFSVNJSJQO-KQIYEZIESA-N |
| MDL Number | MFCD20265599 |
| Molecular Formula | C25H35N3O16 |
| Molecular Weight | 633.5559 |
| SMILES | [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC2=CC=C(C=C2)[N+]([O-])=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO |
| Synonyms | MFCD20265599,
1858224-04-0,
Neu5Ac alpha(2-6)GalNAc-alpha-pNP,
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| Complexity | 1020 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 11 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 633.202g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 9 |
| Isotope Atom Count | 0 |
| Molecular Weight | 633.56g/mol |
| Monoisotopic Mass | 633.202g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 300A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -3.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number