1H-Purine-2,6-dione, 3,7-dihydro-1,8-dimethyl-7-(phenylmethyl)-

Base Information

• Chemical Name: 1H-Purine-2,6-dione, 3,7-dihydro-1,8-dimethyl-7-(phenylmethyl)-
• CAS No.: 140379-21-1
• Molecular Formula: C14H14N4O2
• Molecular Weight: 270.291
• DSSTox Substance ID: DTXSID50442855
• Wikidata: Q82260400
• Mol file: 140379-21-1.mol

Synonyms:140379-21-1;1H-Purine-2,6-dione, 3,7-dihydro-1,8-dimethyl-7-(phenylmethyl)-;SCHEMBL9176299;DTXSID50442855

Chemical Property of 1H-Purine-2,6-dione, 3,7-dihydro-1,8-dimethyl-7-(phenylmethyl)-

Chemical Property:

• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 270.11167570
• Heavy Atom Count: 20
• Complexity: 408

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2)C

Technology Process of 1H-Purine-2,6-dione, 3,7-dihydro-1,8-dimethyl-7-(phenylmethyl)-

There total 1 articles about 1H-Purine-2,6-dione, 3,7-dihydro-1,8-dimethyl-7-(phenylmethyl)- 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: 90.0%

Triethyl orthoacetate (78-39-7) + 6-amino-5-(benzylamino)-3-methylpyrimidine-2,4(1H,3H)-dione (2034-31-3) → 7-Benzyl-1,8-dimethyl-3,7-dihydro-purine-2,6-dione (140379-21-1)

Guidance literature:

In N,N-dimethyl-formamide; at 110 ℃; for 5h;

DOI:10.1021/jm9608467

Reference yield: 90.0%

7-Benzyl-1,8-dimethyl-3,7-dihydro-purine-2,6-dione (140379-21-1) → 7-Benzyl-2-chloro-1,8-dimethyl-1,7-dihydro-purin-6-one (140379-25-5)

Guidance literature:

With trichlorophosphate; for 7h; Heating;

DOI:10.1021/jm9608467

Reference yield:

7-Benzyl-1,8-dimethyl-3,7-dihydro-purine-2,6-dione (140379-21-1) → cis-5,6a,7,8,9,9a-Hexahydro-2,5-dimethyl-3-(phenylmethyl)cyclopent[4,5]imidazo[2,1-b]purin-4-(3H)-one (140460-80-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 90 percent / POCl₃ / 7 h / Heating

2: 85 percent / diisopropylethylamine / various solvent(s) / 130 °C

3: 95 percent / SOCl₂ / CH₂Cl₂ / 3 h / Ambient temperature

With thionyl chloride; N-ethyl-N,N-diisopropylamine; trichlorophosphate; In dichloromethane;

DOI:10.1021/jm9608467

upstream raw materials:

Triethyl orthoacetate

6-amino-5-(benzylamino)-3-methylpyrimidine-2,4(1H,3H)-dione

Downstream raw materials:

7-Benzyl-2-chloro-1,8-dimethyl-1,7-dihydro-purin-6-one

cis-5,6a,7,8,9,9a-Hexahydro-2,5-dimethyl-3-(phenylmethyl)cyclopent[4,5]imidazo[2,1-b]purin-4-(3H)-one

7-Benzyl-2-((1R,2R)-2-hydroxy-cyclopentylamino)-1,8-dimethyl-1,7-dihydro-purin-6-one