6-Thioxanthine

Base Information

• Chemical Name: 6-Thioxanthine
• CAS No.: 2002-59-7
• Molecular Formula: C5H4N4OS
• Molecular Weight: 168.179
• Hs Code.: 2933990090
• European Community (EC) Number: 683-659-2
• NSC Number: 12160
• UNII: 2HLR5DQG0J
• DSSTox Substance ID: DTXSID80173842
• Nikkaji Number: J236.304F
• ChEMBL ID: CHEMBL1426
• Mol file: 2002-59-7.mol

Synonyms:6-thioxanthine;thioxanthine

Chemical Property of 6-Thioxanthine

Chemical Property:

• Appearance/Colour: light brown fine powder
• Melting Point: 300 °C
• Refractive Index: 2.019
• PKA: 5.49±0.20(Predicted)
• PSA: 109.42000
• Density: 1.787 g/cm³
• LogP: 0.30880
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Slightly, Heated), Methanol (Slightly, Heated, Sonicated)
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 168.01058194
• Heavy Atom Count: 11
• Complexity: 219

Purity/Quality:

99%, ^*data from raw suppliers

6-Thioxanthine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 24/25-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC2=C(N1)C(=S)NC(=O)N2
• Uses: A metabolite of 6-Mercaptopurine (M225450).

Technology Process of 6-Thioxanthine

There total 5 articles about 6-Thioxanthine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

6H-purine-6-thione (50-44-2) → 1,2,3,6-Tetrahydro-2-oxo-6-thioxo-7H-purine (2002-59-7)

Guidance literature:

With human aldehyde oxidase; In aq. phosphate buffer; dimethyl sulfoxide; pH=7.4; Enzymatic reaction;

DOI:10.1124/dmd.114.058107

Reference yield:

xanthin (69-89-6,6053-41-4) → 1,2,3,6-Tetrahydro-2-oxo-6-thioxo-7H-purine (2002-59-7)

Guidance literature:

With pyridine; tetraphosphorus decasulfide;

DOI:10.1021/ja01651a010

Reference yield:

2-chloro-1,7-dihydro-purine-6-thione (40769-62-8) → 1,2,3,6-Tetrahydro-2-oxo-6-thioxo-7H-purine (2002-59-7)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

2-chloro-1,7-dihydro-purine-6-thione

xanthin

2,6-dichloro-7H-purine

6H-purine-6-thione

Downstream raw materials:

6-benzylmercapto-3,7-dihydro-purin-2-one

6-Thiocoffein

3,7-dimethyl-6-thioxo-2-oxopurine

3,7-dimethyl-6-methylthio-2(3H)-purinone

Refernces