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

• ChemBase ID: 139037
• Molecular Formular: C6H6N4O3
• Molecular Mass: 182.13684
• Monoisotopic Mass: 182.04399007
• SMILES: Cn1c2c([nH]c(=O)[nH]c2=O)[nH]c1=O
• Canonical SMILES: O=c1[nH]c2[nH]c(=O)n(c2c(=O)[nH]1)C
• InChI: InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)
• InChIKey: YHNNPKUFPWLTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
• IUPAC Traditional name: 7-methyluric acid
• Synonyms: 7-Methyl-2,6,8-trihydroxypurine; 7-Methyluric acid; 7,9-Dihydro-7-methyl-1H-purine-2,6,8(3H)-trione; N7-Methyluric Acid; 7-Methyluric Acid; 7-甲基-2,6,8-三羟基嘌呤; 7-甲基尿酸

Database IDs

• CAS Number: 612-37-3
• EC Number: 210-307-3
• MDL Number: MFCD00042772
• Beilstein Number: 181629
• PubChem SID: 162233288
• PubChem CID: 69160

CALCULATED PROPERTIES

• Acid pKa: 7.989249
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3218789
• LogD (pH = 7.4): -1.4172393
• 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

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Tan Solid
• Melting Point: >300 °C(lit.); >300°C

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H6N4O3

DETAILS

Toronto Research Chemicals - M338185

A metabolite of Theobromine.

REFERENCES

• Tarka, S.M., et al.: Clin. Pharmacol. Therap., 34, 546 (1983)
• Bonati, M., et al.: Toxicology, 30, 327 (1983)