1-Methyl-6-thiopurine

Base Information

• Chemical Name: 1-Methyl-6-thiopurine
• CAS No.: 1006-22-0
• Molecular Formula: C6H6 N4 S
• Molecular Weight: 166.206
• NSC Number: 54258
• UNII: K6UP0G7WME
• DSSTox Substance ID: DTXSID80394318
• Nikkaji Number: J13.546A
• Wikidata: Q82193624
• ChEMBL ID: CHEMBL102790
• Mol file: 1006-22-0.mol

Synonyms:1-Methyl-6-thiopurine;1-Methylpurine-6-thione;1006-22-0;1-methyl-7H-purine-6-thione;K6UP0G7WME;Purine-6(1H)-thione, 1-methyl-;UNII-K6UP0G7WME;1,7-Dihydro-1-methyl-6H-purine-6-thione;MLS002667676;6H-Purine-6-thione, 1,9-dihydro-1-methyl-;NSC 54258;NSC-54258;6H-Purine-6-thione, 1,7-dihydro-1-methyl-;NSC54258;1-Methyl-6-mercaptopurine;CHEMBL102790;SCHEMBL2117280;SCHEMBL8840648;AXJTXAKFWQGTLR-UHFFFAOYSA-;DTXSID80394318;AXJTXAKFWQGTLR-UHFFFAOYSA-N;HMS3088C11;SMR001557436;1-Methyl-1,7-dihydro-6H-purine-6-thione #;InChI=1/C6H6N4S/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)

Chemical Property of 1-Methyl-6-thiopurine

Chemical Property:

• Vapor Pressure: 2.02E-08mmHg at 25°C
• Boiling Point: 453.7°C at 760 mmHg
• Flash Point: 228.2°C
• PSA: 78.59000
• Density: 1.58g/cm³
• LogP: 1.02590
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 166.03131738
• Heavy Atom Count: 11
• Complexity: 215

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C(C1=S)NC=N2

Technology Process of 1-Methyl-6-thiopurine

There total 6 articles about 1-Methyl-6-thiopurine 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: 85.0%

1-methyl-6-thio-inosine (26001-41-2) → 1-methyl-6-mercaptopurine (1006-22-0)

Guidance literature:

With trifluoroacetic acid; at 50 ℃; for 24h;

DOI:10.1002/jhet.5570450223

Reference yield: 27.0%

orthoformic acid triethyl ester (122-51-0) + 5-Amino-3H-imidazole-4-carbothioic acid methylamide → 1-methyl-1,7(9)-dihydro-purine-6-thione (1006-22-0)

Guidance literature:

at 140 ℃; for 4h;

DOI:10.1021/jm970759u

Reference yield:

1-Methylhypoxanthine (1125-39-9) → 1-methyl-1,7(9)-dihydro-purine-6-thione (1006-22-0)

Guidance literature:

With tetraphosphorus decasulfide; tetralin;

upstream raw materials:

1-Methylhypoxanthine

orthoformic acid triethyl ester

6-amino-5-formylamino-3-methyl-3H-pyrimidin-4-one

1-methyl-6-thio-inosine

Downstream raw materials:

6-(methylamino)purine