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

• ChemBase ID: 140040
• Molecular Formular: C6H6N4O2
• Molecular Mass: 173.08828605
• Monoisotopic Mass: 173.05359948
• SMILES: Cn1c[15n][13c]2[13c]1[13c](=O)[15nH][13c](=O)[15nH]2
• Canonical SMILES: O=[13c]1[15nH][13c](=O)[13c]2[13c]([15nH]1)[15n]cn2C
• InChI: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)/i3+1,4+1,5+1,6+1,7+1,8+1,9+1
• InChIKey: PFWLFWPASULGAN-JVYICBGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-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: 7-methyl-1,3-dihydro(2,4,5,6-^1^3C₄,1,3,9-^1^5N₃)purine-2,6-dione
• Synonyms: 2,6-Dihydroxy-7-methylpurine-2,4,5,6-13C4, 1,3-15N2 (partial 15N labeling at N9); 7-Methylxanthine-2,4,5,6-13C4, 1,3-15N2 (partial 15N labeling at N9); 2,6-二羟基-7-甲基嘌呤-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 7-甲基黄嘌呤-2,4,5,6-13C4, 1,3,9-15N3

Database IDs

• MDL Number: MFCD11656102
• PubChem SID: 162234285
• PubChem CID: 53442247

CALCULATED PROPERTIES

• Acid pKa: 9.307899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.016545363
• LogD (pH = 7.4): 0.011344068
• Log P: 0.016612275
• Molar Refractivity: 41.8186 cm^3
• Polarizability: 14.247815 Å^3
• Polar Surface Area: 76.02 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: 2
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N (based on 15N2); 99 atom % 13C
• Mol. Weight: mol wt 172.02 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C2H615N2N2O2

DETAILS

Sigma Aldrich - 705225

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.