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

• ChemBase ID: 142505
• Molecular Formular: C7H8N4O2
• Molecular Mass: 187.11486605
• Monoisotopic Mass: 187.06924955
• SMILES: Cn1c[15n][13c]2[13c]1[13c](=O)[15n]([13c](=O)[15nH]2)C
• Canonical SMILES: Cn1c[15n][13c]2[13c]1[13c](=O)[15n]([13c](=O)[15nH]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)/i4+1,5+1,6+1,7+1,8+1,9+1,11+1
• InChIKey: QUNWUDVFRNGTCO-UDYOVZSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl-2,3,6,7-tetrahydro(2,4,5,6-^1^3C₄,1,3,9-^1^5N₃)-1H-purine-2,6-dione
• IUPAC Traditional name: 1,7-dimethyl(2,4,5,6-^1^3C₄,1,3,9-^1^5N₃)-3H-purine-2,6-dione
• Synonyms: 1,7-Dimethyl-1H-purine-2,6-dione-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 2,6-Dihydroxy-1,7-dimethylpurine-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); Paraxanthine-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 1,7-Dimethylxanthine-2,4,5,6-13C4-1,3,9-15N3; 1,7-二甲基-1H-嘌呤-2,6-二酮-13C4,15N3(2,4,5,6-13C4,1,3,9-15N3); 1,7-二甲基黄嘌呤-13C4,15N3(2,4,5,6-13C4,1,3,9-15N3); 2,6-二羟基-1,7-二甲基嘌呤-13C4,15N3(2,4,5,6-13C4,1,3,9-15N3); 1,7-二甲基黄嘌呤-2,4,5,6-13C4-1,3,9-15N3

Database IDs

• CAS Number: 1173018-79-5
• MDL Number: MFCD11656179
• PubChem SID: 162236734
• PubChem CID: 53442228

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: 16.055227 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+7

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 % 15N; 99 atom % 13C
• Mol. Weight: mol wt 187.02 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C3H815N3NO2

DETAILS

Sigma Aldrich - 705381

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.