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

CAS: 301195-27-7 Cat. No.: C423100 Summenformel: C₁₇H₂₇N₅O₂ Molekulargewicht: 333.43 PubChem CID: 3099165

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

diuretic activity

Specifications

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

• ALogP: 3.556
• HBD-Zahl: 1
• Rotationsfähige Bindung: 6

Namen und Kennungen

• Kanonisches Lächeln: 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)
• Isomere SMILES: CCCCCCN1C2=C(N=C1N3CCCCC3)N(C(=O)NC2=O)C
• PubChem CID: 3099165
• Molekulargewicht: 333.43

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 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