1-methyl-2,3,6,9-tetrahydro(2,4,5,6-13C4,1,3,9-15N3)-1H-purine-2,6-dione

• ChemBase ID: 141764
• Molecular Formular: C6H6N4O2
• Molecular Mass: 173.08828605
• Monoisotopic Mass: 173.05359948
• SMILES: C[15n]1[13c](=O)[13c]2[13c]([15nH]cn2)[15nH][13c]1=O
• Canonical SMILES: C[15n]1[13c](=O)[15nH][13c]2[13c]([13c]1=O)nc[15nH]2
• 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)/i3+1,4+1,5+1,6+1,8+1,9+1,10+1
• InChIKey: MVOYJPOZRLFTCP-UDDVCBLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3,6,9-tetrahydro(2,4,5,6-^1^3C₄,1,3,9-^1^5N₃)-1H-purine-2,6-dione
• IUPAC Traditional name: 1-methyl-3,9-dihydro(2,4,5,6-^1^3C₄,1,3,9-^1^5N₃)purine-2,6-dione
• Synonyms: 2,6-Dihydroxy-1-methylpurine-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 1-Methylxanthine-2,4,5,6-13C4, 1,3,9-15N3; 2,6-二羟基-1-甲基嘌呤-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 1-甲基黄嘌呤-2,4,5,6-13C4, 1,3,9-15N3

Database IDs

• PubChem SID: 162235998
• PubChem CID: 53442244

CALCULATED PROPERTIES

• Acid pKa: 11.3790865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.02274662
• LogD (pH = 7.4): -0.022747312
• Log P: -0.022705045
• Molar Refractivity: 40.5089 cm^3
• Polarizability: 14.321165 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+7

Safety Information

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

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 172.99 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C2H615N3NO2

DETAILS

Sigma Aldrich - 705195

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.