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Fondaparinux sodium (JAN/USAN)

ChemSpider ID: 552174
Molecular Formula: C₃₁H₄₃N₃Na₁₀O₄₉S₈
Average mass: 1728.081543 Da
Monoisotopic mass: 1726.770752 Da
Systematic name

Decasodium methyl 2-deoxy-6-O-sulfonato-2-(sulfonatoamino)-α-D-glucopyranosyl-(1->4)-β-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfonato-2-(sulfonatoamino)-α-D-glucopyranosyl-(1->4)-2- O-sulfonato-α-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfonato-2-(sulfonatoamino)-α-D-glucopyranoside
SMILES and InChIs

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 Copied

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 Copied

Std. InChIKey:

XEKSTYNIJLDDAZ-JASSWCPGSA-D Copied
Cite this record
CSID:552174, http://www.chemspider.com/Chemical-Structure.552174.html (accessed 01:30, May 26, 2012) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

)-O-2-O-sulfo-α-L-idopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate), decasodium salt

114870-03-0 [RN]

Fondaparin sodium

Fondaparinux

Fondaparinux sodium

Fondaparinux sodium (JAN/USAN) [JAN] [USAN]

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

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

337376-15-5

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

D01844 [DBID]

Org-31540 [DBID]

SR-90107 [DBID]

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-4.894	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	-17.63	ACD/LogD (pH 7.4):	-17.64
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	52	#H bond donors:	19
#Freely Rotating Bonds:	33	Polar Surface Area:	780.15 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Click to predict properties on the Chemicalize site

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Fondaparinux sodium (JAN/USAN)

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Fondaparinux sodium (JAN/USAN)

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