Dansyl-NECA - ≥99%(HPLC) , CAS No.219982-12-4

CAS: 219982-12-4 Cat. No.: D288196 Molecular Weight: 640.75

GRADE & PURITY ≥99%(HPLC)

Synonyms

1-Deoxy-1-[6-[[6-[[[5-dimethylamino)-1-naphthalenyl]sulfonyl]amino]hexyl]amino]-9H-purin-9-yl]-N-ethyl-β-D-ribofuranuronamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-Deoxy-1-[6-[[6-[[[5-dimethylamino)-1-naphthalenyl]sulfonyl]amino]hexyl]amino]-9H-purin-9-yl]-N-ethyl-β-D-ribofuranuronamide

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

High affinity and selective fluorescent adenosine A1receptor agonist (Kivalues are 27, 3600 and 4300 nM for A1, A3and A2receptors, respectively). Permits visualization of A1receptors in the rat cerebellar cortex.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCCCCCCNS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)O)O
• IUPAC Name: (2S,3S,4R,5R)-5-[6-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• InChIKey: CJDPJPUVKHWZHU-YRIIQKNPSA-N
• INCHI: 1S/C30H40N8O6S/c1-4-31-29(41)26-24(39)25(40)30(44-26)38-18-35-23-27(33-17-34-28(23)38)32-15-7-5-6-8-16-36-45(42,43)22-14-10-11-19-20(22)12-9-13-21(19)37(2)3/h9-14,17-18,24-26,30,36,39-40H,4-8,15-16H2,1-3H3,(H,31,41)(H,32,33,34)/t24-,25+,26-,30+/m0/s1
• Isomeric SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCCCCCCNS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)O)O
• Molecular Weight: 640.75
• Reaxy-Rn: 25852668
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25852668&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: 1-naphthalene sulfonamides 1-naphthalene sulfonic acids and derivatives 6-alkylaminopurines Glycosylamines Dialkylarylamines Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Oxolanes 1,2-diols Amino acids and derivatives Secondary alcohols Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - 1-naphthalene sulfonamide - Naphthalene sulfonamide - 1-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - Glycosyl compound - N-glycosyl compound - 6-alkylaminopurine - 6-aminopurine - Naphthalene - Imidazopyrimidine - Purine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyrimidine - Imidolactam - Benzenoid - N-substituted imidazole - Pyrimidine - Organosulfonic acid amide - Heteroaromatic compound - Azole - Imidazole - Oxolane - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Secondary carboxylic acid amide - Secondary alcohol - Tertiary amine - Amino acid or derivatives - Carboxamide group - 1,2-diol - Azacycle - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Alcohol - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
• 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

Associated Targets(Human)

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 64.08, Max Conc. mM: 100
• Molecular Weight: 640.800 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 14
• Exact Mass: 640.279 Da
• Monoisotopic Mass: 640.279 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1070.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1