1,3-Dimethyl-8-sulfanyl-3,7-dihydro-1h-purine-2,6-dione

Base Information

• Chemical Name: 1,3-Dimethyl-8-sulfanyl-3,7-dihydro-1h-purine-2,6-dione
• CAS No.: 1784-70-9
• Molecular Formula: C7H8N4O2S
• Molecular Weight: 212.232
• European Community (EC) Number: 874-793-4
• NSC Number: 73501,14355
• DSSTox Substance ID: DTXSID90353012
• Nikkaji Number: J737.555G
• Mol file: 1784-70-9.mol

Synonyms:1784-70-9;1,3-dimethyl-8-sulfanyl-3,7-dihydro-1h-purine-2,6-dione;1,3-dimethyl-8-sulfanylidene-7,9-dihydropurine-2,6-dione;1,3-dimethyl-8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione;1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;8-mercapto-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione;NSC73501;8-mercaptotheophylline;Oprea1_449461;SCHEMBL4202864;SCHEMBL9122777;DTXSID90353012;NBQIXPZKEFZVMP-UHFFFAOYSA-N;HMS1695K17;BAA78470;NSC14355;NSC-14355;NSC-73501;NSC804815;STK003573;AKOS000185721;AKOS000594541;NSC-804815;EN300-38918;SR-01000324680;SR-01000324680-1;Z56786297

Chemical Property of 1,3-Dimethyl-8-sulfanyl-3,7-dihydro-1h-purine-2,6-dione

Chemical Property:

• Vapor Pressure: 0.0013mmHg at 25°C
• Boiling Point: 298.1°Cat760mmHg
• Flash Point: 134.1°C
• Density: 1.65g/cm³
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 212.03679668
• Heavy Atom Count: 14
• Complexity: 389

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=S)N2

Technology Process of 1,3-Dimethyl-8-sulfanyl-3,7-dihydro-1h-purine-2,6-dione

There total 14 articles about 1,3-Dimethyl-8-sulfanyl-3,7-dihydro-1h-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: 29.0%

carbon disulfide (75-15-0,12122-00-8) + 4,5-Diamino-1,3-dimethyluracil (5440-00-6) → 8-Thiotheophylline (1784-70-9)

Guidance literature:

With sodium hydrogencarbonate; In ethanol; water; Reflux;

DOI:10.1021/jm501434y

Reference yield:

4,5-Diamino-1,3-dimethyluracil (5440-00-6) + potassium ethyl xanthogenate (140-89-6) → 8-Thiotheophylline (1784-70-9)

Guidance literature:

4,5-Diamino-1,3-dimethyluracil; potassium ethyl xanthogenate; In N,N-dimethyl-formamide; at 100 ℃; for 2h;

With acetic acid; In water; at 75 ℃; pH=4 - 5;

Reference yield:

N-ethyl-N'-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-thiourea (98880-11-6) → 8-Thiotheophylline (1784-70-9)

Guidance literature:

at 250 ℃;

DOI:10.1021/ja01603a041

upstream raw materials:

carbon disulfide

1,3-dimethyluric acid

N-ethyl-N'-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-thiourea

4,5-Diamino-1,3-dimethyluracil

Downstream raw materials:

8-Ethylthiotheophylline

1,3-dimethyl-6,7-dihydro[1,3]thiazolo[2,3-f]purine-2,4(1H,3H)-dione

(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmercapto)-acetic acid

1,3,7-trimethyl-8-(methylthio)-1H-purine-2,6(3H,7H)-dione