1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

• ChemBase ID: 103967
• Molecular Formular: C7H8N4O3
• Molecular Mass: 196.16342
• Monoisotopic Mass: 196.05964014
• SMILES: Cn1c(=O)n(C)c2c([nH]c(=O)[nH]2)c1=O
• Canonical SMILES: O=c1[nH]c2c([nH]1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
• InChIKey: OTSBKHHWSQYEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
• IUPAC Traditional name: 1,3-dimethyluric acid
• Synonyms: 1,3-Dimethyluric acid; 1,3-Dimethyl-2,6,8-trihydroxypurine; 1,3-DIMETHYLURIC ACID

Database IDs

• CAS Number: 944-73-0
• EC Number: 213-410-1
• MDL Number: MFCD00009740
• Beilstein Number: 193698
• PubChem SID: 24865225; 24854731; 162090991; 24893719
• PubChem CID: 70346

CALCULATED PROPERTIES

• Acid pKa: 7.7427173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0991305
• LogD (pH = 7.4): -1.2448939
• Log P: -1.0968409
• Molar Refractivity: 55.422 cm^3
• Polarizability: 16.91411 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UP0783700
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (UV); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H8N4O3

DETAILS

Sigma Aldrich - D2889

包装
100, 250 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D2889.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 40406

Other Notes
Metabolite of theophylline - HPLC determination1