1,3,7-tris(2H3)methyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-dione

• ChemBase ID: 136501
• Molecular Formular: C8H12N4O2
• Molecular Mass: 196.20648
• Monoisotopic Mass: 196.09602564
• SMILES: CN1C=NC2C1C(=O)N(C(=O)N2C)C
• Canonical SMILES: CN1C(=O)C2N(C)C=NC2N(C1=O)C
• InChI: InChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3
• InChIKey: PKROKIUCEJBAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-tris(^2H₃)methyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3,7-tris(^2H₃)methyl-4,5-dihydropurine-2,6-dione
• Synonyms: 1,3,7-Trimethyl-d9-xanthine; Caffeine-(trimethyl-d9)

Database IDs

• PubChem SID: 162230771
• PubChem CID: 45038534

CALCULATED PROPERTIES

• Acid pKa: 11.295346
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.308577
• LogD (pH = 7.4): -1.058388
• Log P: -1.0539812
• Molar Refractivity: 48.505 cm^3
• Polarizability: 18.40613 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-236.5 °C(lit.)
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 203.16 by atom % calculation
• Empirical Formula (Hill Notation): C8D9HN4O2

DETAILS

Sigma Aldrich - 725625

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.