CL-407669 - 10mM in DMSO , CAS No.301195-27-7

CAS: 301195-27-7 Cat. No.: C423100 Molecular Weight: 333.43 PubChem CID: 3099165

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

diuretic activity

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: 3.556
• HBD Count: 1
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: CCCCCCN1C2=C(N=C1N3CCCCC3)N(C(=O)NC2=O)C
• IUPAC Name: 7-hexyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
• InChIKey: NOHQTJXYOGGAKZ-UHFFFAOYSA-N
• INCHI: 1S/C17H27N5O2/c1-3-4-5-9-12-22-13-14(20(2)17(24)19-15(13)23)18-16(22)21-10-7-6-8-11-21/h3-12H2,1-2H3,(H,19,23,24)
• Isomeric SMILES: CCCCCCN1C2=C(N=C1N3CCCCC3)N(C(=O)NC2=O)C
• PubChem CID: 3099165
• Molecular Weight: 333.43

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 Piperidines N-substituted imidazoles Aminoimidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Dialkylarylamine - Pyrimidone - Aminoimidazole - N-substituted imidazole - Piperidine - Pyrimidine - Imidazole - Azole - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - 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: 333.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 333.216 Da
• Monoisotopic Mass: 333.216 Da
• Topological Polar Surface Area: 70.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 466.000
• 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