SM 324405 - ≥98%(HPLC) , CAS No.677773-91-0

CAS: 677773-91-0 Cat. No.: S288301 Peso molecular: 385.42 PubChem CID: 23079483

GRADE & PURITY ≥98%(HPLC)

Synonyms

Methyl 3-[(6-amino-2-butoxy-7,8-dihydro-8-oxo-9H-purin-9-yl)methyl]benzeneacetate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Methyl 3-[(6-amino-2-butoxy-7, 8-dihydro-8-oxo-9H-purin-9-yl)methyl]benzeneacetate

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent TLR7 agonist (EC50= 50 nM). Exhibits selectivity for TLR7 over TLR8. Induces IFN-αand -γexpression in human PBMCs and mouse splenocytes, and inhibits IL-5 production in human PBMCsin vitro. Rapidly metabolized to acid metabolite (t½= 2.6 min in hum

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504769356
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769356
• Sonrisas canónicas: CCCCOC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=CC(=C3)CC(=O)OC)N
• IUPAC Name: methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
• InChIKey: MXILFZWMVNDOIZ-UHFFFAOYSA-N
• INCHI: 1S/C19H23N5O4/c1-3-4-8-28-18-22-16(20)15-17(23-18)24(19(26)21-15)11-13-7-5-6-12(9-13)10-14(25)27-2/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,21,26)(H2,20,22,23)
• Isómeros SMILES: CCCCOC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=CC(=C3)CC(=O)OC)N
• PubChem CID: 23079483
• Peso molecular: 385.42

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: Purinones
• Alternative Parents: 6-aminopurines Alkyl aryl ethers Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Benzene and substituted derivatives Methyl esters Heteroaromatic compounds Ureas Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Primary amines Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Purinone - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Methyl ester - Azole - Imidazole - Urea - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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)

TLR7 Tclin Toll-like receptor 7 (1 Activities)

Discover Target: TLR7

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

PBMC (10003 Activities)

Explore this target

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

TLR8 Tchem Toll-like receptor 8 (1853 Activities)

Discover Target: TLR8

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

Objetivos asociados (no humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

Tlr7 Toll-like receptor 7 (174 Activities)

Discover Target: Tlr7

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: 38.54, Max Conc. mM: 100
• Peso molecular: 385.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 385.175 Da
• Monoisotopic Mass: 385.175 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 548.000
• 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