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Also known as: 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, Ac-27761, Methyl o-2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-alpha-d-glucopyranosyl-(1-->4)-o-2,3-bis-o-(phenylmethyl
Molecular Formula
C81H91N7O27
Molecular Weight
1594.6  g/mol
InChI Key
YJFUPTPXBAYHGB-JFHRUGPCSA-N

114903-05-8
1 2D Structure

114903-05-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC 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
2.1.2 InChI
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
2.1.3 InChI Key
YJFUPTPXBAYHGB-JFHRUGPCSA-N
2.1.4 Canonical SMILES
COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(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
2.1.5 Isomeric 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
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 114903-05-8

2. 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)-

3. Fondaparinux Sodium N-3

4. Ac-27761

5. Methyl O-2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-alpha-d-glucopyranosyl-(1-->4)-o-2,3-bis-o-(phenylmethyl

2.3 Create Date
2013-06-10
3 Chemical and Physical Properties
Molecular Weight 1594.6 g/mol
Molecular Formula C81H91N7O27
XLogP36.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count31
Rotatable Bond Count38
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area391
Heavy Atom Count115
Formal Charge0
Complexity2980
Isotope Atom Count0
Defined Atom Stereocenter Count25
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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