136098-05-0 , Heparin disaccharide II-S trisodium salt
C12H16NNa3O16S2 / 563.35
CAS Number | 136098-05-0 |
Product Name | Heparin disaccharide II-S sodium salt |
IUPAC Name | trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate |
Molecular Formula | C12H16NNa3O16S2 |
Molecular Weight | 563.4 g/mol |
InChI | InChI=1S/C12H19NO16S2.3Na/c14-3-1-4(10(17)18)28-12(7(3)15)29-9-5(2-26-31(23,24)25)27-11(19)6(8(9)16)13-30(20,21)22;;;/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25);;;/q;3*+1/p-3/t3-,5+,6+,7+,8+,9+,11?,12-;;;/m0.../s1 |
InChI Key | DTGHANNJETVHCR-LXROVJCJSA-K |
SMILES | C1=C(OC(C(C1O)O)OC2C(OC(C(C2O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+] |
Synonyms | 2-Deoxy-4-O-(4-deoxy-α-L-threo-hex-4-enopyranuronosyl)-2-(sulfoamino)-D-glucose 6-(Hydrogen sulfate) Trisodium Salt |
Canonical SMILES | C1=C(OC(C(C1O)O)OC2C(OC(C(C2O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+] |
Isomeric SMILES | C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+] |
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