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

• ChemBase ID: 131599
• Molecular Formular: C7H8N4O3
• Molecular Mass: 196.16342
• Monoisotopic Mass: 196.05964014
• SMILES: Cn1c2c([nH]c1=O)[nH]c(=O)n(c2=O)C
• Canonical SMILES: Cn1c(=O)[nH]c2c1c(=O)n(c(=O)[nH]2)C
• InChI: InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
• InChIKey: NOFNCLGCUJJPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33868-03-0
• EC Number: 251-706-2
• MDL Number: MFCD00005713
• Beilstein Number: 219682
• PubChem SID: 24894111; 162225877; 24865226
• PubChem CID: 91611

CALCULATED PROPERTIES

• Acid pKa: 8.158457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0977547
• LogD (pH = 7.4): -1.1636212
• 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: ~95% (HPLC); ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C7H8N4O3

DETAILS

Sigma Aldrich - 40407

Packaging
250 mg in glass bottle