| CAS Number | 117405-58-0 |
| Catalog Number | AG01EAWG(AGN-PC-0PAFCO) |
| Chemical Name | 2,4,7,8,9-Penta-O-acetyl-N-acetyl-3-fluoro-b-D-neuraminic acid methyl ester |
| IUPAC Name | methyl 5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate |
| InChI | InChI=1S/C22H30FNO14/c1-9(25)24-16-18(17(35-12(4)28)15(34-11(3)27)8-33-10(2)26)38-22(21(31)32-7,37-14(6)30)20(23)19(16)36-13(5)29/h15-20H,8H2,1-7H3,(H,24,25)/t15-,16?,17-,18?,19?,20?,22?/m1/s1 |
| InChI Key | COXHVKPJIOSDPS-RTEYEINBSA-N |
| MDL Number | MFCD00866307 |
| Molecular Formula | C22H30FNO14 |
| Molecular Weight | 551.4703 |
| SMILES | C(C)(=O)O[C@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H]1O[C@@]([C@@H]([C@@H]([C@H]1NC(C)=O)OC(C)=O)F)(C(=O)OC)OC(C)=O |
| Synonyms | 117405-58-0,
P-3FAX-Neu5Ac,
AKOS027470279,
2,4,7,8,9-Penta-O-acetyl-N-acetyl-3-fluoro-b-D-neuraminic acid methyl ester,
5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-?-L-manno-2-nonulopyranosonic acid methyl ester 2,4,7,8,9-pentaacetate,
|
| Complexity | 954 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 551.165g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 551.473g/mol |
| Monoisotopic Mass | 551.165g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 196A^2 |
| Undefined Atom Stereocenter Count | 5 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number