| CAS Number | 119691-75-7 |
| Catalog Number | AG008WLC(AGN-PC-0PDNA4) |
| Chemical Name | Sulfamethoxazole N4-glucoside (alpha/beta mixture) |
| IUPAC Name | N-(5-methyl-1,2-oxazol-3-yl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide |
| InChI | InChI=1S/C16H21N3O8S/c1-8-6-12(18-27-8)19-28(24,25)10-4-2-9(3-5-10)17-16-15(23)14(22)13(21)11(7-20)26-16/h2-6,11,13-17,20-23H,7H2,1H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1 |
| InChI Key | AKDUCXZSJFIYSD-YMILTQATSA-N |
| MDL Number | MFCD26142889 |
| Molecular Formula | C16H21N3O8S |
| Molecular Weight | 415.4182 |
| SMILES | Cc1onc(NS(=O)(=O)c2ccc(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1 |
| Synonyms | Sulfamethoxazole N4-glucoside,
Sulfamethoxazole N4-beta-D-Glucoside,
119691-75-7,
J-004176,
N-(5-methyl-1,2-oxazol-3-yl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide,
AKDUCXZSJFIYSD-YMILTQATSA-N,
CID10341779,
CID 10341779,
|
| Complexity | 610 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 415.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 415.417g/mol |
| Monoisotopic Mass | 415.105g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 183A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number