AZD8848 - Moligand™ , Toll-like receptor 7 agonist, CAS No.A607892, Toll-like receptor 7 agonist

CAS: A607892 Cat. No.: A607892 PubChem CID: 11592228

GRADE & PURITY Moligand™

Synonyms

methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate | Benzeneacetic acid, 3-(((3-(6-amino-2-butoxy-7,8-dihydro-8-oxo-9H-purin-9-yl)propyl)(3-(4-morpholinyl)propyl)amino)methyl)-, methyl

Storage

Room temperature

Specifications

Synonyms

methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7, 8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate | Benzeneacetic acid, 3-(((3-(6-amino-2-butoxy-7, 8-dihydro-8-oxo-9H-purin-9-yl)propyl)(3-(4-morpholinyl)propyl)amino)methyl)-, methyl

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Toll-like receptor 7 agonist

Names and Identifiers

• Canonical Smiles: CCCCOc1nc(N)c2c(n1)n(CCCN(Cc1cccc(c1)CC(=O)OC)CCCN1CCOCC1)c(=O)[nH]2
• IUPAC Name: methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate
• InChIKey: FEFIBEHSXLKJGI-UHFFFAOYSA-N
• INCHI: 1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)
• Isomeric SMILES: CCCCOC1=NC(=C2C(=N1)N(C(=O)N2)CCCN(CCCN3CCOCC3)CC4=CC=CC(=C4)CC(=O)OC)N
• PubChem CID: 11592228

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purinones
• Alternative Parents: 6-aminopurines Phenylmethylamines Benzylamines Alkyl aryl ethers Aminopyrimidines and derivatives Aralkylamines N-substituted imidazoles Morpholines Imidolactams Methyl esters Heteroaromatic compounds Ureas Trialkylamines Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Primary amines Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Purinone - Benzylamine - Phenylmethylamine - Alkyl aryl ether - Aminopyrimidine - Aralkylamine - Morpholine - N-substituted imidazole - Monocyclic benzene moiety - Oxazinane - Pyrimidine - Benzenoid - Imidolactam - Imidazole - Azole - Heteroaromatic compound - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Urea - Oxacycle - Ether - Dialkyl ether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 569.700 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 17
• Exact Mass: 569.333 Da
• Monoisotopic Mass: 569.333 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 802.000
• 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