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

• ChemBase ID: 134468
• Molecular Formular: C7H8N4O3
• Molecular Mass: 196.16342
• Monoisotopic Mass: 196.05964014
• SMILES: Cn1c2c(c(=O)n(c(=O)[nH]2)C)[nH]c1=O
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)[nH]c(=O)n2C
• InChI: InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14)
• InChIKey: UARKDOLETOEBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55441-62-8
• EC Number: 259-639-0
• MDL Number: MFCD00042769
• Beilstein Number: 202288
• PubChem SID: 24865227; 162228744
• PubChem CID: 108712

CALCULATED PROPERTIES

• Acid pKa: 7.6903734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0994583
• LogD (pH = 7.4): -1.2634084
• 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

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C7H8N4O3