CAS 114903-05-8

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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

1 2D Structure

CAS 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 Formula	C₈₁H₉₁N₇O₂₇
Molecular Weight	1594.6 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	31
Rotatable Bond Count	38
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	391
Heavy Atom Count	115
Formal Charge	0
Complexity	2980
Isotope Atom Count	0
Defined Atom Stereocenter Count	25
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1