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

• ChemBase ID: 132103
• Molecular Formular: C7H8N4O3
• Molecular Mass: 196.16342
• Monoisotopic Mass: 196.05964014
• SMILES: Cn1c2c([nH]c1=O)n(c(=O)[nH]c2=O)C
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1C)[nH]c(=O)n2C
• InChI: InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)
• InChIKey: HMLZLHKHNBLLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
• IUPAC Traditional name: 3,7-dimethyluric acid
• Synonyms: 3,7-Dimethyl-2,6,8-trihydroxypurine; 3,7-Dimethyluric acid; 3,7-二甲基-2,6,8-三羟基嘌呤; 3,7-二甲基尿酸

Database IDs

• CAS Number: 13087-49-5
• MDL Number: MFCD00042988
• Beilstein Number: 218966
• PubChem SID: 24865228; 162226380
• PubChem CID: 83126

CALCULATED PROPERTIES

• Acid pKa: 8.1296625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0978171
• LogD (pH = 7.4): -1.1685923
• 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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C7H8N4O3

DETAILS

Sigma Aldrich - 40409

Packaging
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. 40409.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.