Uracil, 5-(methylthio)-

Base Information

• Chemical Name: Uracil, 5-(methylthio)-
• CAS No.: 16350-59-7
• Molecular Formula: C5H6 N2 O2 S
• Molecular Weight: 158.181
• NSC Number: 54274
• UNII: TD5540B1QM
• DSSTox Substance ID: DTXSID60167608
• Nikkaji Number: J2.460.543D
• Wikidata: Q83037015
• Mol file: 16350-59-7.mol

Synonyms:16350-59-7;Methylmercaptouracil;Uracil, 5-(methylthio)-;TD5540B1QM;NSC-54274;5-(Methylthio)pyrimidine-2,4(1H,3H)-dione;5-methylsulfanyl-1H-pyrimidine-2,4-dione;NSC54274;UNII-TD5540B1QM;5-(METHYLTHIO)-2,4(1H,3H)-PYRIMIDINEDIONE;SCHEMBL2117949;SCHEMBL13570512;DTXSID60167608;HIDROJVLHKPMPH-UHFFFAOYSA-N;Uracil, 5-(methylthio)- (VAN);NSC 54274;5-methylthio-2,4(1H,3H)pyrimidinedione;2,3H)-Pyrimidinedione, 5-(methylthio)-;5-(METHYLTHIO)PYRIMIDINE-2,4-DIOL;D85984;2,4(1H,3H)-Pyrimidinedione, 5-(methylthio)-(9CI);2,4(1H,3H)-Pyrimidinedione, 5-(methylthio)- (9CI);5-(METHYLSULFANYL)-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIONE

Chemical Property of Uracil, 5-(methylthio)-

Chemical Property:

• Density: 1.43g/cm³
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 158.01499861
• Heavy Atom Count: 10
• Complexity: 212

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CNC(=O)NC1=O

Technology Process of Uracil, 5-(methylthio)-

There total 6 articles about Uracil, 5-(methylthio)- 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: 64.0%

methanethiosulfonic acid S-methyl ester (2949-92-0,31761-75-8) + 5-iodouracil (696-07-1) → 5-methylsulfanyl-1H-pyrimidine-2,4-dione (16350-59-7)

Guidance literature:

5-iodouracil; With lithium chloride; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

With methylmagnesium chloride; In tetrahydrofuran; at -20 ℃;

methanethiosulfonic acid S-methyl ester; In tetrahydrofuran; at -20 - 20 ℃;

Reference yield: 64.0%

methanethiosulfonic acid S-methyl ester (2949-92-0,31761-75-8) + 5-iodouracil (696-07-1) → 5-mercaptomethyl-uracil (16350-59-7)

Guidance literature:

5-iodouracil; With methylmagnesium chloride; lithium chloride; In tetrahydrofuran; at -20 ℃; for 0.333333h;

With TurboGrignard; In tetrahydrofuran; at 20 ℃; for 1h;

methanethiosulfonic acid S-methyl ester; at -20 - 20 ℃; Further stages.;

DOI:10.1021/ol063136w

Reference yield: 60.5%

5-bromouracil (51-20-7) + sodium thiomethoxide (5188-07-8) → 5-mercaptomethyl-uracil (16350-59-7)

Guidance literature:

In water; at 100 ℃; for 5h;

upstream raw materials:

5-mercapto uracil

methyl iodide

methanethiosulfonic acid S-methyl ester

5-iodouracil

Downstream raw materials:

1-(2',3',5'-tri-O-benzoyl-β-D-ribofuranosyl)-5-(methylthio)uracil

2,4-dichloro-5-(methylsulfonyl)pyrimidine

2,4-dichloro-5-methylsulfanylpyrimidine

phenyl 4-(5-(methylsulfinyl)-4-morpholinopyrimidin-2-yl)phenylcarbamate

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