9-phenyl-6-sulfanylidene-3H-purin-2-one

Base Information

• Chemical Name: 9-phenyl-6-sulfanylidene-3H-purin-2-one
• CAS No.: 5444-44-0
• Molecular Formula: C₁₁H₈N₄OS
• Molecular Weight: 244.277
• NSC Number: 19108
• DSSTox Substance ID: DTXSID30395416
• ChEMBL ID: CHEMBL1339201
• Mol file: 5444-44-0.mol

Synonyms:MLS000737850;5444-44-0;NSC 19108;NSC19108;CHEMBL1339201;DTXSID30395416;HMS2780O18;NSC-19108;SMR000446275

Chemical Property of 9-phenyl-6-sulfanylidene-3H-purin-2-one

Chemical Property:

• Density: 1.57g/cm³
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 244.04188206
• Heavy Atom Count: 17
• Complexity: 342

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C=NC3=C2NC(=O)NC3=S

Technology Process of 9-phenyl-6-sulfanylidene-3H-purin-2-one

There total 2 articles about 9-phenyl-6-sulfanylidene-3H-purin-2-one 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:

9-phenyl-3,9-dihydro-purine-2,6-dione (5444-47-3) → 9-phenyl-6-thioxo-1,3,6,9-tetrahydro-purin-2-one (5444-44-0)

Guidance literature:

With pyridine; tetraphosphorus decasulfide;

DOI:10.1021/ja01544a044

Reference yield:

9-phenyl-8-thio-uric acid (133973-91-8) → 9-phenyl-6-thioxo-1,3,6,9-tetrahydro-purin-2-one (5444-44-0)

Guidance literature:

Multi-step reaction with 2 steps

1: Raney nickel; aq. NaOH solution

2: pyridine; P₂S₅

With pyridine; sodium hydroxide; tetraphosphorus decasulfide; nickel;

DOI:10.1021/ja01544a044

upstream raw materials:

9-phenyl-3,9-dihydro-purine-2,6-dione

9-phenyl-8-thio-uric acid