3-Methyluric acid

Base Information

• Chemical Name: 3-Methyluric acid
• CAS No.: 605-99-2
• Molecular Formula: C6H6N4O3
• Molecular Weight: 182.139
• European Community (EC) Number: 210-101-3
• DSSTox Substance ID: DTXSID50209243
• Nikkaji Number: J367.209C
• Wikidata: Q83083456
• Metabolomics Workbench ID: 37956
• ChEMBL ID: CHEMBL791
• Mol file: 605-99-2.mol

Synonyms:3-METHYLURIC ACID;605-99-2;3-methyl-7,9-dihydropurine-2,6,8-trione;3-methylurate;4,9-Dihydro-3-methyl-1H-purine-2,6,8(3H)-trione;3-Methyl-2,6,8-trioxopurine;3-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione;3-Methyl-7,9-dihydro-3H-purine-2,6,8-trione;3-Methyluric Acid-[13C4,15N3];N3-Methyluric Acid;CHEMBL791;3-methyl-1H-purine-2,6,8(3H,7H,9H)-trione;605-99-2 (unlabeled);SCHEMBL133905;7,9-dihydro-3-methyl-1h-purine-2,6,8(3h)-trione;DTXSID50209243;CHEBI:165839;EINECS 210-101-3;3-Methyluric acid;LC-tDDA;CE10;AKOS006271765;FT-0694803;3-Methyluric acid-2,4,5,6-13C4, 1,3,9-15N3;3-Methyl-2,6,8-trihydroxypurine-13C4;15N3 (2,4,5,6-13C4, 1,3,9-15N3)

Chemical Property of 3-Methyluric acid

Chemical Property:

• Melting Point: >349.85°C
• Refractive Index: 1.695
• Boiling Point: 315.51°C (rough estimate)
• PSA: 103.51000
• Density: 1.73g/cm³
• LogP: -1.75680
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 182.04399007
• Heavy Atom Count: 13
• Complexity: 359

Purity/Quality:

98%min ^*data from raw suppliers

3-MethyluricAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)NC1=O)NC(=O)N2
• Uses: 3-Methyluric Acid is a methylated derivative of uric acid that inhibits peroxynitrite-mediated oxidation, which has potential therapeutic application in the treatment of multiple sclerosis. 3-Methylur ic Acid is also a known metabolite of Caffeine (C080100). 3-Methyluric Acid is a methylated derivative of uric acid that inhibits peroxynitrite-mediated oxidation, which has potential therapeutic application in the treatment of multiple sclerosis. 3-Methyluric Acid is also a known metabolite of Caffeine (C080100).

Technology Process of 3-Methyluric acid

There total 17 articles about 3-Methyluric acid 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: 67.0%

6-amino-1-methyl-5-nitrosouracil (6972-78-7) + Glyoxilic acid (298-12-4) → 3-methyluric acid (605-99-2)

Guidance literature:

With formic acid; at 50 ℃;

DOI:10.1007/s10600-017-2065-5

Reference yield:

uric Acid (69-93-2) + dimethyl sulfate (77-78-1) → 9-methyluric acid (55441-71-9) + 3-methyluric acid (605-99-2)

Guidance literature:

With potassium hydroxide;

Reference yield:

uric Acid (69-93-2) + acetic acid (64-19-7,77671-22-8) + methyl iodide (74-88-4) → 9-methyluric acid (55441-71-9) + 3-methyluric acid (605-99-2)

Guidance literature:

at 100 ℃;

upstream raw materials:

5,6-diamino-1-methyluracil

cyanic acid

uric Acid

acetic acid

Downstream raw materials:

1,3-dimethyluric acid

1,3,7-trimethyluric acid

9-methyluric acid

1-methylalloxan

Refernces