A 802715 - ≥98% , CAS No.107767-58-8

CAS: 107767-58-8 Cat. No.: A1322155 PubChem CID: 129959

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(C)(C)O
• IUPAC Name: 1-(5-hydroxy-5-methylhexyl)-3-methyl-7-propylpurine-2,6-dione
• InChIKey: SBKAARSDXHSHSM-UHFFFAOYSA-N
• INCHI: 1S/C16H26N4O3/c1-5-9-19-11-17-13-12(19)14(21)20(15(22)18(13)4)10-7-6-8-16(2,3)23/h11,23H,5-10H2,1-4H3
• SMILES isoméricas: CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(C)(C)O
• CAS alternativo: 107767-58-8
• PubChem CID: 129959
• Termos de entrada MeSH: 1-(5-hydroxy-5-methyl)hexyl-3-methyl-7-propylxanthine;A 80 2715;A 802715;A-802715

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyrimidones N-substituted imidazoles Vinylogous amides Tertiary alcohols Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Tertiary alcohol - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 322.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 322.2 Da
• Monoisotopic Mass: 322.2 Da
• Topological Polar Surface Area: 78.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 455.000
• 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