WAY-300091 - 10mM in DMSO , CAS No.317842-06-1

CAS: 317842-06-1 Cat. No.: W423299 Molecular Weight: 387.86 PubChem CID: 980526

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

liver X receptor agonists

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 3.769
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 528767803
• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC4=CC=CC=C4Cl
• IUPAC Name: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
• InChIKey: UQNBHILYOOCSAE-UHFFFAOYSA-N
• INCHI: 1S/C19H22ClN5O2/c1-22-16-15(17(26)23(2)19(22)27)25(12-13-8-4-5-9-14(13)20)18(21-16)24-10-6-3-7-11-24/h4-5,8-9H,3,6-7,10-12H2,1-2H3
• Isomeric SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC4=CC=CC=C4Cl
• PubChem CID: 980526
• Molecular Weight: 387.86

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: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Dialkylarylamines Pyrimidones Chlorobenzenes Piperidines Aminoimidazoles Aryl chlorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organic oxides Organochlorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Dialkylarylamine - Chlorobenzene - Halobenzene - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Aminoimidazole - N-substituted imidazole - Piperidine - Pyrimidine - Benzenoid - Azole - Vinylogous amide - Heteroaromatic compound - Imidazole - Urea - Lactam - Azacycle - Organooxygen compound - Organochloride - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 387.900 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 387.146 Da
• Monoisotopic Mass: 387.146 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 584.000
• 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