1-(13C,2H3)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 141765
• Molecular Formular: C6H6N4O2
• Molecular Mass: 167.13009484
• Monoisotopic Mass: 167.05243029
• SMILES: [13CH3]n1c(=O)c2c([nH]c1=O)nc[nH]2
• Canonical SMILES: [13CH3]n1c(=O)[nH]c2c(c1=O)[nH]cn2
• InChI: InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/i1+1
• InChIKey: MVOYJPOZRLFTCP-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^1^3C,^2H₃)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1-(^1^3C,^2H₃)methyl-3,7-dihydropurine-2,6-dione
• Synonyms: 2,6-Dihydroxy-1-methylpurine-(methyl-13C, d3); 1-Methylxanthine-(methyl-13C,d3); 2,6-二羟基-1-甲基嘌呤-甲基-13C, d3; 1-甲基黄嘌呤-甲基-13C,d3

Database IDs

• MDL Number: MFCD11656100
• PubChem SID: 162235999
• PubChem CID: 53442245

CALCULATED PROPERTIES

• Acid pKa: 7.913088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.015108361
• LogD (pH = 7.4): -0.086269885
• Log P: 0.016612275
• Molar Refractivity: 41.8186 cm^3
• Polarizability: 14.320494 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C
• Mass Shift: M+4

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 170.08 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5D3H3N4O2

DETAILS

Sigma Aldrich - 705209

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.