| CAS Number | 136098-06-1 |
| Catalog Number | AG009HIM(AGN-PC-0PKT5B) |
| Chemical Name | 2-(Acetylamino)-2-deoxy-4-O-(4-deoxy-α-L-threo-hex-4-enopyranuronosyl)-D-glucose 6-(hydrogen sulfate) sodium salt (1:2) |
| IUPAC Name | disodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate |
| InChI | InChI=1S/C14H21NO14S.2Na/c1-4(16)15-8-10(19)11(7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21;;/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25);;/q;2*+1/p-2/t5-,7+,8+,9+,10+,11+,13?,14-;;/m0../s1 |
| InChI Key | DGMQVHMJWSNURI-ZNSZGVAASA-L |
| MDL Number | MFCD00466928 |
| Molecular Formula | C14H21NNaO14S |
| Molecular Weight | 482.3696 |
| SMILES | CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](COS(=O)(=O)O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)O)O.[Na] |
| Synonyms | Heparin disaccharide II-A disodium salt,
136098-06-1,
CID11752432,
CID 11752432,
|
| Complexity | 759 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 503.032164g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 503.3g/mol |
| Monoisotopic Mass | 503.032164g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 253Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number