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

CAS: 1185878-98-1 Cat. No.: P334097 分子式: C₁₃H₁₂D₆N₄O₃ 分子量: 284.34 PubChem CID: 46782702

グレード＆純度 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

概要

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).

仕様

同義語

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

仕様と純度

Moligand™, ≥98 atom% D,≥98%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

純度

≥98 atom% D,≥98%

名前と識別子

パブケム・シド

528771601

カノニカル・スマイル

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

異性体SMILES

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

PubChem CID

46782702

分子量

284.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in Ethanol and Methanol
• 融点（°C）: 81-83°C (lit.)
• 分子量: 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