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

• ChemBase ID: 142623
• Molecular Formular: C7H8N4O2
• Molecular Mass: 180.16402
• Monoisotopic Mass: 180.06472552
• SMILES: Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
• Canonical SMILES: Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
• InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
• InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-bis(^2H₃)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,7-bis(^2H₃)methyl-3H-purine-2,6-dione
• Synonyms: 1,7-Dimethyl-1H-purine-2,6-dione-(dimethyl-d6); 2,6-Dihydroxy-1,7-dimethylpurine-(dimethyl-d6); Paraxanthine-(dimethyl-d6); 1,7-Dimethylxanthine-(dimethyl-d6); 1,7-二甲基-1H-嘌呤-2,6-二酮-d6 (二甲基-d6); 1,7-二甲基黄嘌呤-d6(二甲基-d6); 2,6-二羟基-1,7-二甲基嘌呤-d6 (二甲基-d6); 1,7-二甲基黄嘌呤-d6 (二甲基-d6)

Database IDs

• CAS Number: 117490-41-2
• MDL Number: MFCD11656180
• PubChem SID: 162236849
• PubChem CID: 53442229

CALCULATED PROPERTIES

• Acid pKa: 10.761287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2402859
• LogD (pH = 7.4): 0.24010879
• Log P: 0.24028835
• Molar Refractivity: 46.7153 cm^3
• Polarizability: 16.129421 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294-296 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 186.08 by atom % calculation
• Empirical Formula (Hill Notation): C7D6H2N4O2

DETAILS

Sigma Aldrich - 705373

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.