1-Methyluric Acid - Moligand™,≥98% , CAS No.708-79-2

CAS: 708-79-2 Cat. No.: M769321 Molecular Weight: 182.14 Beilstein Registry Number: 195190 EC Number: 211-905-7 PubChem CID: 69726

GRADE & PURITY Moligand™, ≥98%

Synonyms

7,9-Dihydro-1-Methyl-1H-Purine-2,6,8(3H)-Trione | St5298901 | 1-METHYLURIC ACID | Theophylline Impurity 17 | 1-Methylurate | 1-Methyl-2,6,8-trihydroxypurine

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

7, 9-Dihydro-1-Methyl-1H-Purine-2, 6, 8(3H)-Trione | St5298901 | 1-METHYLURIC ACID | Theophylline Impurity 17 | 1-Methylurate | 1-Methyl-2, 6, 8-trihydroxypurine

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C(=O)C2=C(NC(=O)N2)NC1=O
• IUPAC Name: 1-methyl-7,9-dihydro-3H-purine-2,6,8-trione
• InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
• INCHI: 1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
• Isomeric SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
• PubChem CID: 69726
• Molecular Weight: 182.14
• Beilstein: 195190

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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: Purine alkaloids

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

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 182.140 g/mol
• XLogP3: -0.600
• 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