136098-05-0 , Heparin disaccharide II-S trisodium salt

136098-05-0 , Heparin disaccharide II-S trisodium salt
C12H16NNa3O16S2 / 563.35

Heparin disaccharide II-S trisodium salt

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+]