3-Methyluric Acid - ≥99% , CAS No.605-99-2

CAS: 605-99-2 Cat. No.: M334845 分子式: C₆H₆N₄O₃ 分子量: 182.14

GRADE & PURITY ≥99%

Synonyms

3-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione | SCHEMBL133905 | 605-99-2 (unlabeled) | 3-methyl-7,9-dihydropurine-2,6,8-trione | AKOS006271765 | DTXSID50209243 | 3-methyl-1H-purine-2,6,8(3H,7H,9H)-trione | 4,9-Dihydro-3-methyl-1H-purine-2,6,8(3H)-

Storage

Store at 2-8°C

Shipped In

Wet ice

概要

Application：

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.

Specifications

同義語

3-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione | SCHEMBL133905 | 605-99-2 (unlabeled) | 3-methyl-7,9-dihydropurine-2,6,8-trione | AKOS006271765 | DTXSID50209243 | 3-methyl-1H-purine-2,6,8(3H,7H,9H)-trione | 4,9-Dihydro-3-methyl-1H-purine-2,6,8(3H)-

仕様と純度

≥99%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

名前と識別子

パブケム・シド

504752200

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504752200

カノニカル・スマイル

CN1C2=C(C(=O)NC1=O)NC(=O)N2

IUPAC Name

3-methyl-7,9-dihydropurine-2,6,8-trione

InChIKey

ODCYDGXXCHTFIR-UHFFFAOYSA-N

INCHI

1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)

異性体SMILES

CN1C2=C(C(=O)NC1=O)NC(=O)N2

分子量

182.14

Reaxy-Rn

209666

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=209666&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyrimidones Vinylogous amides Imidazoles Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO (Slightly, Heated)；Methanol (Slightly, Heated)
• 融点（°C）: >300° C
• 分子量: 182.140 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 182.044 Da
• Monoisotopic Mass: 182.044 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 359.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1