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beta-D-Ribofuranose 1-acetate 2,3,5-tribenzoate structure
beta-D-Ribofuranose 1-acetate 2,3,5-tribenzoate structure

beta-D-Ribofuranose 1-acetate 2,3,5-tribenzoate

Iupac Name:[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CAS No.: 6974-32-9
Molecular Weight:504.48500
Modify Date.: 2022-11-05 14:49
Introduction: An inhibitor of neutrophil-keyhole limpet hemocyanin adhesion View more+
1. Names and Identifiers
1.1 Name
beta-D-Ribofuranose 1-acetate 2,3,5-tribenzoate
1.2 Synonyms

(2S,3R,4R,5R)-2-Acetoxy-5-[(benzoyloxy)methyl]tetrahydrofuran-3,4-diyl dibenzoate 1-O-Acetyl-2,3,5-tri-O-benzoyl-Β-D-ribofuranose 1-O-Acetyl-2,3,5-tris-O-(phenylcarbonyl)-Β-D-ribofuranose b-D-Ribofuranose 1-acetate 2,3,5-tribenzoate EINECS 230-220-4 MFCD00005357 Ribofuranose, 1-acetate 2,3,5-tribenzoate, .Β.-D- Β-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate Β-D-Ribofuranose-1-acetate-2,3,5-tribenzoate

1.3 CAS No.
6974-32-9
1.4 CID
81455
1.5 EINECS(EC#)
230-220-4
1.6 Molecular Formula
C28H24O9 (isomer)
1.7 Inchi
InChI=1S/C28H24O9/c1-18(29)34-28-24(37-27(32)21-15-9-4-10-16-21)23(36-26(31)20-13-7-3-8-14-20)22(35-28)17-33-25(30)19-11-5-2-6-12-19/h2-16,22-24,28H,17H2,1H3/t22-,23-,24-,28-/m1/s1
1.8 InChkey
GCZABPLTDYVJMP-CBUXHAPBSA-N
1.9 Canonical Smiles
CC(=O)OC1C(C(C(O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
1.10 Isomers Smiles
CC(=O)O[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
2. Properties
2.1 Density
1.351g/cm3
2.1 Melting point
128-130ºC
2.1 Boiling point
620.984ºC at 760 mmHg
2.1 Refractive index
1.61
2.1 Flash Point
264.258ºC
2.1 Precise Quality
504.14200
2.1 PSA
114.43000
2.1 logP
3.58260
2.1 Appearance
White to Yellowish Crystal
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
white to light yellow crystal powde
2.4 Color/Form
Clear slightly yellow or greenish to brown
2.5 Water Solubility
Appearance:White to Yellowish Crystal
Transport Information:20kgs
Hazard Symbols:UN NO.
2.6 StorageTemp
2-8°C
3. Use and Manufacturing
3.1 Purification Methods
Recrystallise it from EtOH or isoPrOH. [Helv Chim Acta 42 1171 1959, NMR: J Org Chem 33 1799 1968, IR: Chem Pharm Bull Jpn 11 188 1963, Beilstein 17/6 V 213.] beta-D-Ribofuranose 1-acetate 2,3,5-tribenzoateSupplier
3.2 Usage
An inhibitor of neutrophil-keyhole limpet hemocyanin adhesion
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
R36/38
4.1 Safety Statements
S22-S24/25
4.1 RIDADR
20kgs
4.1 WGK Germany
3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight: 504.48500g/mol
  • Molecular Formula: C28H24O9
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 504.14203234
  • Monoisotopic Mass: 504.14203234
  • Complexity: 794
  • Rotatable Bond Count: 12
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 114
  • Heavy Atom Count: 37
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAABUAAAGgAAAAAADBSwmAMyCIAABACIAiDSCAACAAAkAAAIiAEACMgZJjKANRiiMQAlwAEOqYfI6CiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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