Raphanatin , CAS No.38165-56-9

CAS: 38165-56-9 Cat. No.: R1270026 PubChem CID: 6450275

Storage

Room temperature

Shipped In

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Spécifications

Conditions de stockage de stockage

Room temperature

Expédié en

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Noms et identifiants

Sourires canoniques

CC(=CCNC1=NC=NC2=C1N(C=N2)C3C(C(C(C(O3)CO)O)O)O)CO

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-7-yl]oxane-3,4,5-triol

InChIKey

HTDHRCLVWUEXIS-HNVSNYHQSA-N

INCHI

1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1

Isomères SMILES

C/C(=C\CNC1=NC=NC2=C1N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO

CAS alternatif

38165-56-9

PubChem CID

6450275

Termes d'entrée MeSH

7-beta-D-glucopyranosylzeatin;raphanatin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Glycosylamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Glycosylamines
• Alternative Parents: Hexoses 6-alkylaminopurines Secondary alkylarylamines Aminopyrimidines and derivatives Oxanes N-substituted imidazoles Imidolactams Heteroaromatic compounds Secondary alcohols Polyols Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hexose monosaccharide - N-glycosyl compound - 6-alkylaminopurine - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Monosaccharide - N-substituted imidazole - Oxane - Pyrimidine - Imidolactam - Azole - Heteroaromatic compound - Imidazole - Secondary alcohol - Azacycle - Secondary amine - Polyol - Organoheterocyclic compound - Oxacycle - Primary alcohol - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Organopnictogen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
• External Descriptors: N-glycosyl compound

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

Propriétés chimiques et physiques

• Poids moléculaire: 381.380 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 381.165 Da
• Monoisotopic Mass: 381.165 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 526.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Foire aux questions

How should this product be stored?

Store at room temperature.

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This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 38165-56-9. InChIKey HTDHRCLVWUEXIS-HNVSNYHQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.