GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine | [4-(2,6-Dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy]acetic acid # | PDSP1_001254 | GTPL451 | Xanthatin, 1,3-dipropyl-8-[(4-carboxymethoxy)phenyl]- | Q27089241 | NCGC00370927-01 | 2-[4-(2,

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

Product introduction

Adenosine receptor antagonist.

Specifications

Sinónimos

8-(4-Carboxymethyloxy)phenyl-1, 3-dipropylxanthine | [4-(2, 6-Dioxo-1, 3-dipropyl-2, 3, 6, 9-tetrahydro-1H-purin-8-yl)phenoxy]acetic acid # | PDSP1_001254 | GTPL451 | Xanthatin, 1, 3-dipropyl-8-[(4-carboxymethoxy)phenyl]- | Q27089241 | NCGC00370927-01 | 2-[4-(2,

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Adenosine receptor antagonist (Kivalues are 42, 68 and 1130 nM for A1, A2Band A2Areceptors).

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of A 2B receptor

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504756976
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756976
• Sonrisas canónicas: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)O
• IUPAC Name: 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid
• InChIKey: QTMMGCYGCFXBFI-UHFFFAOYSA-N
• INCHI: 1S/C19H22N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)
• Isómeros SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)O
• PubChem CID: 126079
• Peso molecular: 386.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: Phenylimidazoles Phenoxyacetic acid derivatives 6-oxopurines Alkaloids and derivatives Phenoxy compounds Phenol ethers Pyrimidones Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxyacetate - 2-phenylimidazole - Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyrimidone - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Azole - Vinylogous amide - Imidazole - Urea - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine 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

Objetivos asociados (humanos)

ADORA2B Tclin Adenosine receptor A2b (4 Activities)

Discover Target: ADORA2B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

Discover Target: ADORA2B

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

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

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

ADORA1 Tclin Adenosine receptors; A1 & A3 (1051 Activities)

Discover Target: ADORA1

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

ADORA2B Tclin Adenosine receptors; A2b & A3 (335 Activities)

Discover Target: ADORA2B

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

ADORA1 Tclin Adenosine receptors; A1 & A2b (259 Activities)

Discover Target: ADORA1

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

Objetivos asociados (no humanos)

Adora2b Adenosine A2 receptor (1828 Activities)

Discover Target: Adora2b

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

Adora2b Adenosine receptors; A1 & A2 (886 Activities)

Discover Target: Adora2b

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 19.32, Max Conc. mM: 50
• Peso molecular: 386.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 386.159 Da
• Monoisotopic Mass: 386.159 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 593.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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