Theophylline, 8-nonylthio-6-thio-

Base Information

• Chemical Name: Theophylline, 8-nonylthio-6-thio-
• CAS No.: 4791-41-7
• Molecular Formula: C16H26N4OS2
• Molecular Weight: 354.5338
• NSC Number: 95919
• UNII: 249C9W9PWQ
• DSSTox Substance ID: DTXSID40197347
• Nikkaji Number: J54.390J
• Wikidata: Q83070240
• Mol file: 4791-41-7.mol

Synonyms:Theophylline, 8-nonylthio-6-thio-;4791-41-7;6-Thio-8-(N-nonylthio)theophylline;Theophylline, (8-nonylthio)-6-thio-;6-Thio-8-n-nonylthiotheophylline;NSC 95919;Theophylline, 8-(nonylthio)-6-thio-;BRN 1151759;249C9W9PWQ;Uric acid, 1,3-dimethyl-8-nonylthio-6-thio-;NSC-95919;1,3,6,9-Tetrahydro-1,3-dimethyl-8-(nonylthio)-6-thioxo-2H-purin-2-one;NSC95919;UNII-249C9W9PWQ;DTXSID40197347;8-(Nonylthio)-6-thiotheophylline;C16-H26-N4-O-S2;LS-149638;Uric acid,3-dimethyl-(8-nonylthio)-6-thio-;2H-PURIN-2-ONE, 1,3,6,9-TETRAHYDRO-1,3-DIMETHYL-8-(NONYLTHIO)-6-THIOXO-

Chemical Property of Theophylline, 8-nonylthio-6-thio-

Chemical Property:

• Vapor Pressure: 3.68E-11mmHg at 25°C
• Boiling Point: 526.1°Cat760mmHg
• Flash Point: 272°C
• PSA: 113.00000
• Density: 1.24g/cm³
• LogP: 4.17230
• XLogP3: 5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 354.15480381
• Heavy Atom Count: 23
• Complexity: 421

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C

Technology Process of Theophylline, 8-nonylthio-6-thio-

There total 1 articles about Theophylline, 8-nonylthio-6-thio- 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:

→ 1,3-dimethyl-8-nonylsulfanyl-6-thioxo-1,3,6,7(9)-tetrahydro-purin-2-one (4791-41-7)

Guidance literature:

8-Mercapto-6-thiotheophyllin, Nonylbromid/sd. A. (24 Std.);

DOI:10.1021/jm00319a044

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