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

CAS: 1185878-98-1 Cat. No.: P334097 Formule: C₁₃H₁₂D₆N₄O₃ Poids moléculaire: 284.34 PubChem CID: 46782702

QUALITÉ & PURETÉ 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

Vue d’ensemble

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).

Spécifications

Synonymes

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

Spécifications et pureté

Moligand™, ≥98 atom% D,≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥98 atom% D,≥98%

Noms et identifiants

Pubchem Sid

528771601

Sourires canoniques

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

Isomères SMILES

[2H]C([2H])([2H])N1C=NC2=C1C(=O)N(C(=O)N2C([2H])([2H])[2H])CCCCC(=O)C

PubChem CID

46782702

Poids moléculaire

284.34

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 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
• 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

Propriétés chimiques et physiques

• Solubilité: Soluble in Ethanol and Methanol
• Point de fusion (°C): 81-83°C (lit.)
• Poids moléculaire: 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