3-methyl-2,3,6,7-tetrahydro(2,4,5,6-13C4,1,3,9-15N3)-1H-purine-2,6-dione

• ChemBase ID: 141766
• Molecular Formular: C6H6N4O2
• Molecular Mass: 173.08828605
• Monoisotopic Mass: 173.05359948
• SMILES: C[15n]1[13c]2[13c]([13c](=O)[15nH][13c]1=O)[nH]c[15n]2
• Canonical SMILES: O=[13c]1[15nH][13c](=O)[13c]2[13c]([15n]1C)[15n]c[nH]2
• InChI: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/i3+1,4+1,5+1,6+1,8+1,9+1,10+1
• InChIKey: GMSNIKWWOQHZGF-UDDVCBLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3,6,7-tetrahydro(2,4,5,6-^1^3C₄,1,3,9-^1^5N₃)-1H-purine-2,6-dione
• IUPAC Traditional name: 3-methyl-1,7-dihydro(2,4,5,6-^1^3C₄,1,3,9-^1^5N₃)purine-2,6-dione
• Synonyms: 2,6-Dihydroxy-3-methylpurine-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 3-Methylxanthine-2,4,5,6-13C4, 1,3,9-15N3; 2,6-二羟基-3-甲基嘌呤-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 3-甲基黄嘌呤-2,4,5,6-13C4, 1,3,9-15N3

Database IDs

• CAS Number: 1173022-61-1
• MDL Number: MFCD11656101
• PubChem SID: 162236000
• PubChem CID: 53442246

CALCULATED PROPERTIES

• Acid pKa: 7.856556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9947106
• LogD (pH = 7.4): -1.1080608
• Log P: -0.9929977
• Molar Refractivity: 40.0378 cm^3
• Polarizability: 14.320092 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

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• 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 % 15N; 99 atom % 13C
• Mol. Weight: mol wt 172.99 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C2H615N3NO2

DETAILS

Sigma Aldrich - 705217

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.