3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-D-glucopyranose - ≥97% , CAS No.72858-55-0

CAS: 72858-55-0 Cat. No.: T991738 PubChem CID: 10928224

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1C(C(C(C(O1)O)N2C(=O)C3=CC=CC=C3C2=O)OC(=O)C)OC(=O)C
• IUPAC Name: [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate
• InChIKey: VHMUDSSZBIYPEM-UFMXMSTQSA-N
• INCHI: 1S/C20H21NO10/c1-9(22)28-8-14-16(29-10(2)23)17(30-11(3)24)15(20(27)31-14)21-18(25)12-6-4-5-7-13(12)19(21)26/h4-7,14-17,20,27H,8H2,1-3H3/t14-,15-,16-,17-,20?/m1/s1
• Isomeric SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N2C(=O)C3=CC=CC=C3C2=O)OC(=O)C)OC(=O)C
• Alternate CAS: 72858-55-0
• PubChem CID: 10928224

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 Amino sugars
            • Level7 Acylaminosugars

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides - Amino sugars
• Direct Parent: Acylaminosugars
• Alternative Parents: N-acyl-alpha-hexosamines Phthalimides Tricarboxylic acids and derivatives Isoindoles Oxanes Benzenoids Monosaccharides N-substituted carboxylic acid imides Carboxylic acid esters Hemiacetals Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminosugar - N-acyl-alpha-hexosamine - Phthalimide - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Tricarboxylic acid or derivatives - Monosaccharide - Benzenoid - Oxane - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxylic acid ester - Hemiacetal - Azacycle - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 435.400 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 435.117 Da
• Monoisotopic Mass: 435.117 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 743.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1