Cas no 104993-28-4 (Fondaparinux)
Fondaparinux structure
Product Name:Fondaparinux
CAS No:104993-28-4
MF:C31H53N3O49S8
MW:1508.26322
CID:217251
PubChem ID:5282448
Update Time:2024-11-05
Fondaparinux Chemical and Physical Properties
Names and Identifiers
-
- Heparin pentasaccharide
- 4)-2-deoxy-2-(sulfoamino)-,6-(hydrogen sulfate)
- 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)-O-b-D-glucopyranuronosyl-(1®
- a-D-Glucopyranoside, methylO-2-deoxy-6-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(1®
- CHEMBL1201202
- GTPL6819
- Fondaparinux
- Methyl-O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyra-nuronosyl-(1-->4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-->4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside
- 104993-28-4
- BDBM50511579
- TRISULFOAMINO HEPARIN PENTASACCHARIDE
- SCHEMBL17655218
- HSDB 7845
- Q27077698
- FONDAPARINUX [HSDB]
- methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside
- fondaparin
- UNII-J177FOW5JL
- FONDAPARINUX [WHO-DD]
- a-D-Glucopyranoside, methylO-2-deoxy-6-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(14)-O-b-D-glucopyranuronosyl-(14)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(14)-O-2-O-sulfo-a-L-idopyranuronosyl-(14)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate)
- J177FOW5JL
- alpha-D-Glucopyranoside, methyl O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranuronosyl-(1-4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-4)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate)
- FONDAPARINUX [VANDF]
- Arixtra
- DTXCID9069394
- DTXSID10146903
- NS00078767
- Natural heparin pentasaccharide
- CHEBI:61033
- DB00569
- EN300-19769274
- SR 90107
-
- Inchi: InChI=1S/C31H53N3O49S8/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)/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
- InChI Key: KANJSNBRCNMZMV-ABRZTLGGSA-N
- SMILES: S(N[C@H]1[C@@H](O[C@@H]2[C@H](C(=O)O)O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)O)O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)OC)O[C@H](COS(=O)(=O)O)[C@H]([C@@H]1OS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)O1)O)O)NS(=O)(=O)O)O)O)(=O)(=O)O
Computed Properties
- Exact Mass: 1506.951
- Monoisotopic Mass: 1506.951
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 19
- Hydrogen Bond Acceptor Count: 52
- Heavy Atom Count: 91
- Rotatable Bond Count: 30
- Complexity: 3450
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 25
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 873A^2
- XLogP3: -14.7
Experimental Properties
- Density: 2.27
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- Refractive Index: 1.741
- PSA: 872.52000
- LogP: -3.93100
Fondaparinux Related Literature
-
Lei Cai,Lingkui Meng,Jing Zeng,Qian Wan Org. Chem. Front. 2021 8 3150
-
Supriya Dey,Chi-Huey Wong Chem. Sci. 2018 9 6685
-
Vitor H. Pomin Analyst 2014 139 3656
-
Thi-Huong Nguyen,Andreas Greinacher,Mihaela Delcea Nanoscale 2015 7 10130
-
Rylee Wander,Andrea M. Kaminski,Yongmei Xu,Vijayakanth Pagadala,Juno M. Krahn,Truong Quang Pham,Jian Liu,Lars C. Pedersen RSC Chem. Biol. 2021 2 1239
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