136098-00-5 , Heparin disaccharide I-A trisodium salt

136098-00-5 , Heparin disaccharide I-A trisodium salt
C14H21NO17S2·3Na / 608.41

Heparin disaccharide I-A trisodium salt

Heparin disaccharide I-A trisodium salt is an oligosaccharide that is a synthetic and modified form of heparin. It is used as a pharmaceutical agent to prevent coagulation, and in the treatment of thrombosis, deep vein thrombosis, pulmonary embolism, and other cardiovascular diseases. This product has been custom synthesized for the modification of sugar structures, fluorination, methylation, sugar modification and click chemistry.

CAS Number	136098-00-5
Product Name	Heparin disaccharide I-A sodium salt
IUPAC Name	trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
Molecular Formula	C14H18NNa3O17S2
Molecular Weight	605.4 g/mol
InChI	InChI=1S/C14H21NO17S2.3Na/c1-4(16)15-8-9(18)11(7(29-13(8)21)3-28-33(22,23)24)31-14-10(32-34(25,26)27)5(17)2-6(30-14)12(19)20;;;/h2,5,7-11,13-14,17-18,21H,3H2,1H3,(H,15,16)(H,19,20)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3/t5-,7+,8+,9+,10+,11+,13?,14-;;;/m0.../s1
InChI Key	WRWNGZNBPYOKPM-NYNVPWSXSA-K
SMILES	CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)[O-])OC2C(C(C=C(O2)C(=O)[O-])O)OS(=O)(=O)[O-])O.[Na+].[Na+].[Na+]
Canonical SMILES	CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)[O-])OC2C(C(C=C(O2)C(=O)[O-])O)OS(=O)(=O)[O-])O.[Na+].[Na+].[Na+]
Isomeric SMILES	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)OS(=O)(=O)[O-])O.[Na+].[Na+].[Na+]