3,7-Dimethyl-1-(4-oxopentyl)purine-2,6-dione

Base Information

• Chemical Name: 3,7-Dimethyl-1-(4-oxopentyl)purine-2,6-dione
• CAS No.: 10226-60-5
• Molecular Formula: C12H16N4O3
• Molecular Weight: 264.284
• DSSTox Substance ID: DTXSID30440834
• Nikkaji Number: J1.142.829K
• Wikidata: Q82257267
• ChEMBL ID: CHEMBL85825
• Mol file: 10226-60-5.mol

Synonyms:3,7-dimethyl-1-(4-oxopentyl)purine-2,6-dione;10226-60-5;CHEMBL85825;SCHEMBL10519753;DTXSID30440834;NSVYGIIKCJGYIO-UHFFFAOYSA-N;3,7-Dimethyl-1-(4-oxopentyl)xanthine;1-(2-Keto-5-pentyl)-3,7-dimethylxanthine

Chemical Property of 3,7-Dimethyl-1-(4-oxopentyl)purine-2,6-dione

Chemical Property:

• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 264.12224039
• Heavy Atom Count: 19
• Complexity: 412

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCCN1C(=O)C2=C(N=CN2C)N(C1=O)C

Technology Process of 3,7-Dimethyl-1-(4-oxopentyl)purine-2,6-dione

There total 1 articles about 3,7-Dimethyl-1-(4-oxopentyl)purine-2,6-dione 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:

3-(2-methyl-[1,3]dioxolan-2-yl)-propan-1-ol (29021-98-5) → 3,7-dimethyl-1-(4-oxo-pentyl)-3,7-dihydro-purine-2,6-dione (10226-60-5)

Guidance literature:

Multi-step reaction with 3 steps

1: pyridine / 18 h / Ambient temperature

2: 1.) K₂CO₃ / 1.) DMF, 120 deg C, 1 h, 2.) DMF, 120 deg C

3: HCl, MeOH / Ambient temperature

With pyridine; hydrogenchloride; methanol; potassium carbonate;

DOI:10.1021/jm980469t

Reference yield:

3,7-dimethyl-1-(4-oxo-pentyl)-3,7-dihydro-purine-2,6-dione (10226-60-5) → 3-Methyl-5-methylamino-3H-imidazole-4-carboxylic acid (4-oxo-pentyl)-amide; compound with picric acid (106260-26-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 2 N NaOH / 1 h / Heating

2: diethyl ether

With sodium hydroxide; In diethyl ether;

DOI:10.1248/cpb.34.36

upstream raw materials:

3-(2-methyl-[1,3]dioxolan-2-yl)-propan-1-ol

Downstream raw materials:

3-Methyl-5-methylamino-3H-imidazole-4-carboxylic acid (4-oxo-pentyl)-amide; compound with picric acid