Pentoxifylline-d6 - Moligand™, ≥98 atom% D,≥98% , CAS No.1185878-98-1

CAS: 1185878-98-1 Cat. No.: P334097 Peso molecular: 284.34 PubChem CID: 46782702

GRADE & PURITY Moligand™, ≥98 atom% D,≥98%

Synonyms

3,7-Dihydro-3,7-(dimethyl-d6)-1-(5-oxohexyl)-1H-purine-2,6-dione | 3,7-di(?H?)methyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione | 3,7-Bis[(~2~H_3_)methyl]-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione | HY-B0715S | 1-(5-oxohexyl)-3,7-bis(tride

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

A labeled metabolite of Pentifylline. Methylxanthine derivative that improves blood flow by decreasing blood viscosity. Phosphodiesterase inhibitor. Inhibits the synthesis of tumor necrosis factor α (TNF-α).

Specifications

Sinónimos

3, 7-Dihydro-3, 7-(dimethyl-d6)-1-(5-oxohexyl)-1H-purine-2, 6-dione | 3, 7-di(?H?)methyl-1-(5-oxohexyl)-2, 3, 6, 7-tetrahydro-1H-purine-2, 6-dione | 3, 7-Bis[(~2~H_3_)methyl]-1-(5-oxohexyl)-3, 7-dihydro-1H-purine-2, 6-dione | HY-B0715S | 1-(5-oxohexyl)-3, 7-bis(tride

Especificaciones y pureza

Moligand™, ≥98 atom% D, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥98 atom% D, ≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
• IUPAC Name: 1-(5-oxohexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione
• InChIKey: BYPFEZZEUUWMEJ-XERRXZQWSA-N
• INCHI: 1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3/i2D3,3D3
• Isómeros SMILES: [2H]C([2H])([2H])N1C=NC2=C1C(=O)N(C(=O)N2C([2H])([2H])[2H])CCCCC(=O)C
• PubChem CID: 46782702
• Peso molecular: 284.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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 Heteroaromatic compounds Ureas Lactams Ketones Azacyclic 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 - Vinylogous amide - Imidazole - Azole - Heteroaromatic compound - Urea - Lactam - Ketone - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Ethanol and Methanol
• Punto de fusión (°C): 81-83°C (lit.)
• Peso molecular: 284.340 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 284.176 Da
• Monoisotopic Mass: 284.176 Da
• Topological Polar Surface Area: 75.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 426.000
• Isotope Atom Count: 6
• 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