|
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
|
Physicochemical Properties
| Molecular Formula |
C31H43N3O49S8-10.10[NA+]
|
| Molecular Weight |
1594.62
|
| Exact Mass |
1597.627
|
| CAS # |
114903-05-8
|
| PubChem CID |
71497187
|
| Appearance |
Typically exists as solid at room temperature
|
| LogP |
6.5
|
| Hydrogen Bond Donor Count |
8
|
| Hydrogen Bond Acceptor Count |
31
|
| Rotatable Bond Count |
38
|
| Heavy Atom Count |
115
|
| Complexity |
2980
|
| Defined Atom Stereocenter Count |
25
|
| SMILES |
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OCC6=CC=CC=C6)OCC7=CC=CC=C7)N=[N+]=[N-])OCC8=CC=CC=C8)OCC9=CC=CC=C9)O)N=[N+]=[N-])OCC1=CC=CC=C1)O)OCC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
|
| InChi Key |
YJFUPTPXBAYHGB-JFHRUGPCSA-N
|
| InChi Code |
InChI=1S/C81H91N7O27/c1-99-76-58(84-81(98)106-46-53-35-21-8-22-36-53)65(101-41-48-25-11-3-12-26-48)64(56(39-91)107-76)111-79-61(93)67(103-43-50-29-15-5-16-30-50)69(71(114-79)74(94)95)112-77-57(85-87-82)60(92)62(54(37-89)108-77)110-80-73(105-45-52-33-19-7-20-34-52)68(104-44-51-31-17-6-18-32-51)70(72(115-80)75(96)97)113-78-59(86-88-83)66(102-42-49-27-13-4-14-28-49)63(55(38-90)109-78)100-40-47-23-9-2-10-24-47/h2-36,54-73,76-80,89-93H,37-46H2,1H3,(H,84,98)(H,94,95)(H,96,97)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,76+,77-,78-,79-,80-/m1/s1
|
| Chemical Name |
(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-carboxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylic acid
|
| Synonyms |
114903-05-8; alpha-D-Glucopyranoside, methyl O-2-azido-2-deoxy-3,4-bis-O-(phenylmethyl)-alpha-D-glucopyranosyl-(1-->4)-O-2,3-bis-O-(phenylmethyl)-beta-D-glucopyranuronosyl-(1-->4)-O-2-azido-2-deoxy-alpha-D-glucopyranosyl-(1-->4)-O-3-O-(phenylmethyl)-alpha-L-idopyranuronosyl-(1-->4)-2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-; Fondaparinux sodium N-3; N-3 Intermediate;Fondaparinux; FM45608; AC-27761; Methyl O-2-Azido-2-deoxy-3,4-bis-O-(phenylmethyl)-alpha-D-glucopyranosyl-(1-->4)-O-2,3-bis-O-(phenylmethyl; Methyl-O-(2-azido-3,4-di-O-benzyl-2-deoxy-a-D-glucopyranosyl)-(1-4)-O-(2,3-di-O-benzyl-b-D-glucopyranosyluronicacid)- (1-4)-O-(2-azi do-2-deoxy-a-D-glucopyranosyl)-(1-4)-O-(3-O-benzyl-a-L-idopyranosyluronic acid)-(1-4)-3-O-benzyl- 2-benzyloxycarbonyla
|
| HS Tariff Code |
2934.99.9001
|
|
Biological Activity
| Targets |
Fondaparinux intermediate
|
|
Solubility Data
| Preparing Stock Solutions |
|
1 mg |
5 mg |
10 mg |
| 1 mM |
0.6271 mL |
3.1355 mL |
6.2711 mL |
| 5 mM |
0.1254 mL |
0.6271 mL |
1.2542 mL |
| 10 mM |
0.0627 mL |
0.3136 mL |
0.6271 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles. |
