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

• ChemBase ID: 2984
• Molecular Formular: C6H6N4O3
• Molecular Mass: 182.13684
• Monoisotopic Mass: 182.04399007
• SMILES: Cn1c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)n(C)c(=O)[nH]2
• InChI: InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)
• InChIKey: XJEJWDFDVPDMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
• IUPAC Traditional name: @9-methyl uric acid; 9-methyl uric acid
• Synonyms: 9-Methyl Uric Acid; 9-Methyl-2,6,8-trihydroxypurine; 9-Methyluric acid

Database IDs

• CAS Number: 55441-71-9
• EC Number: 259-641-1
• MDL Number: MFCD00042768
• Beilstein Number: 18583
• PubChem SID: 160966431; 24896957; 46505742
• PubChem CID: 108714

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6313496
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3235375
• LogD (pH = 7.4): -1.5083357
• Log P: -1.3205168
• Molar Refractivity: 50.5253 cm^3
• Polarizability: 15.11369 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.05
• LOG S: -1.7
• Solubility (Water): 3.60e+00 g/l

PROPERTIES

Physical Property

• Apperance: white to light yellow powder

Safety Information

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

DETAILS

DrugBank - DB03293

Drug information: experimental