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| CAS No.: | 114870-03-0 |
|---|---|
| Name: | Fondaparinux sodium |
| Molecular Structure: | |
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| Formula: | C31H43N3Na10O49S8 |
| Molecular Weight: | 1728.1 |
| Synonyms: | a-D-Glucopyranoside, methylO-2-deoxy-6-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(1?;4)-O-b-D-glucopyranuronosyl-(1?;4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(1?;4)-O-2-O-sulfo-a-L-idopyranuronosyl-(1?;4)-2-deoxy-2-(sulfoamino)-,6-(hydrogen sulfate), decasodium salt (9CI);Arixtra;IC 85158;IC 851589;Org 31540;SR 90107A;Xantidar; |
| PSA: | 900.82000 |
| LogP: | -9.34120 |
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Specification
The CAS register number of Fondaparinux sodium is 114870-03-0. It also can be called as α-D-glucopyranoside, methyl O-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1->4)-O-β-D-glucopyranuronosyl-(1->4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1->4)-O-2-O-sulfo-α-L-idopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate), decasodium salt and the IUPAC name about this chemical is decasodium (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate. The molecular formula about this chemical is C31H43N3Na10O49S8 and the molecular weight is 1728.08. Classification code about this chemical are Anticoagulants, Antithrombotic [indirect and selective synthetic factor Xa inhibitor], Cardiovascular Agents, Fibrin Modulating Agents, Fibrinolytic agents andd Hematologic Agents. This chemical is a synthetic analog of the pentasaccharide sequence that mediates the interaction of Heparin with Antithrombins and inhibits factor Xa and it can be used for the for prevention of venous thromboembolism after surgery. In addition, it has been investigated for use in conjunction with streptokinase, and also it can be used as treatment against Heparin-induced Thrombocytopenia.
Physical properties about Fondaparinux sodium are: (1)ACD/LogP: -4.89; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -17.63; (4)ACD/LogD (pH 7.4): -17.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 52; (10)#H bond donors: 19; (11)#Freely Rotating Bonds: 33; (12)Polar Surface Area: 780.15Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)N[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]5O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)O[C@H]2[C@H](OS([O-])(=O)=O)[C@@H](NS([ O-])(=O)=O)[C@H](O[C@@H]2COS([O-])(=O)=O)O[C@H]3[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]3C([O-])=O)O[C@@H]4[C@H](O[C@H](OC)[C@H](NS([O-])(=O)=O)[C@H]4O)COS([O-])(=O)=O)COS([O-])(=O)=O
(2)InChI: InChI=1/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1
(3)InChIKey: XEKSTYNIJLDDAZ-HFUDZEBDBY
(4)Std. InChI: InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1
(5)Std. InChIKey: XEKSTYNIJLDDAZ-JASSWCPGSA-D