Purin-2-ol, 6-(benzylthio)-

Base Information

• Chemical Name: Purin-2-ol, 6-(benzylthio)-
• CAS No.: 5446-42-4
• Molecular Formula: C₁₂H₁₀N₄OS
• Molecular Weight: 258.304
• Hs Code.: 2933990090
• NSC Number: 17268
• UNII: 2UX24NXQ6F
• DSSTox Substance ID: DTXSID40202864
• Nikkaji Number: J51.171D
• Wikidata: Q83076196
• ChEMBL ID: CHEMBL359648
• Mol file: 5446-42-4.mol

Synonyms:Purin-2-ol, 6-(benzylthio)-;6-(Benzylthio)purin-2-ol;5446-42-4;2UX24NXQ6F;6-(Benzylthio)-purin-2-ol;NSC-17268;NSC 17268;UNII-2UX24NXQ6F;CHEMBL359648;3H-Purin-3-one, 1,7-dihydro-6-((phenylmethyl)thio)-;6-Benzylsulfanyl-9H-purin-2-ol;DTXSID40202864;NSC17268;Purine, 6-Benzylmercapto-2-hydroxy;6-(Phenylmethylsulfanyl)-3,7-dihydropurin-2-one;3H-Purin-3-one,7-dihydro-6-[(phenylmethyl)thio]-;1,3-DIHYDRO-6-((PHENYLMETHYL)THIO)-2H-PURIN-2-ONE;2H-PURIN-2-ONE, 1,3-DIHYDRO-6-((PHENYLMETHYL)THIO)-;2H-PURIN-2-ONE, 3,7-DIHYDRO-6-((PHENYLMETHYL)THIO)-

Chemical Property of Purin-2-ol, 6-(benzylthio)-

Chemical Property:

• Boiling Point: 662°Cat760mmHg
• Flash Point: 354.2°C
• PSA: 99.73000
• Density: 1.51g/cm³
• LogP: 1.93850
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 258.05753213
• Heavy Atom Count: 18
• Complexity: 354

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC2=NC(=O)NC3=C2NC=N3

Technology Process of Purin-2-ol, 6-(benzylthio)-

There total 2 articles about Purin-2-ol, 6-(benzylthio)- 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:

1,2,3,6-Tetrahydro-2-oxo-6-thioxo-7H-purine (2002-59-7) + benzyl chloride (100-44-7) → 6-benzylmercapto-3,7-dihydro-purin-2-one (5446-42-4)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/ja01524a037

Reference yield:

→ 6-Benzylthio-2-hydroxypurin (5446-42-4)

Guidance literature:

6-Methylthio-2-hydroxypurin, Benzylmercaptan;

Reference yield:

6-benzylmercapto-3,7-dihydro-purin-2-one (5446-42-4) + methylamine (74-89-5) → 6-methylamino-3,7-dihydro-purin-2-one (24391-35-3)

Guidance literature:

With ethanol; at 130 ℃;

DOI:10.1021/ja01524a037

upstream raw materials:

1,2,3,6-Tetrahydro-2-oxo-6-thioxo-7H-purine

benzyl chloride

Downstream raw materials:

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

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