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

• ChemBase ID: 130971
• Molecular Formular: C8H10N4O3
• Molecular Mass: 210.19
• Monoisotopic Mass: 210.0752902
• SMILES: Cn1c2c([nH]c1=O)n(c(=O)n(c2=O)C)C
• Canonical SMILES: Cn1c(=O)[nH]c2c1c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
• InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
• IUPAC Traditional name: 1,3,7-trimethyluric acid
• Synonyms: 1,3,7-Trimethyluric acid; 2,6,8-Trihydroxy-1,3,7-trimethylpurine; 2,6,8-三羟基-1,3,7-三甲基嘌呤; 1,3,7-三甲基尿酸

Database IDs

• CAS Number: 5415-44-1
• EC Number: 226-507-9
• MDL Number: MFCD00042773
• Beilstein Number: 20503
• PubChem SID: 24889669; 162225249
• PubChem CID: 79437

CALCULATED PROPERTIES

• Acid pKa: 8.46398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87360084
• LogD (pH = 7.4): -0.90630645
• Log P: -0.8731647
• Molar Refractivity: 60.3187 cm^3
• Polarizability: 18.721313 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

• RTECS: UP0783750
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C8H10N4O3