3-methyl-2,3,6,7,8,9-hexahydro(2,4,5,6-13C4,1,3,9-15N3)-1H-purine-2,6,8-trione

• ChemBase ID: 142766
• Molecular Formular: C6H6N4O3
• Molecular Mass: 189.08768605
• Monoisotopic Mass: 189.0485141
• SMILES: C[15n]1[13c]2[13c]([13c](=O)[15nH][13c]1=O)[nH]c(=O)[15nH]2
• Canonical SMILES: O=c1[15nH][13c]2[13c]([nH]1)[13c](=O)[15nH][13c](=O)[15n]2C
• InChI: InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)/i2+1,3+1,4+1,6+1,8+1,9+1,10+1
• InChIKey: ODCYDGXXCHTFIR-BYSJPOJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3,6,7,8,9-hexahydro(2,4,5,6-^1^3C₄,1,3,9-^1^5N₃)-1H-purine-2,6,8-trione
• IUPAC Traditional name: 3-methyl-7,9-dihydro(2,4,5,6-^1^3C₄,1,3,9-^1^5N₃)-1H-purine-2,6,8-trione
• Synonyms: 3-Methyl-2,6,8-trihydroxypurine-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 3-Methyluric acid-2,4,5,6-13C4, 1,3,9-15N3; 3-甲基-2,6,8-三羟基嘌呤-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 3-甲基尿酸-2,4,5,6-13C4, 1,3,9-15N3

Database IDs

• MDL Number: MFCD11656114
• PubChem SID: 162236992
• PubChem CID: 53442242

CALCULATED PROPERTIES

• Acid pKa: 7.6626143
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3233033
• LogD (pH = 7.4): -1.4958215
• Log P: -1.3205168
• Molar Refractivity: 50.5253 cm^3
• Polarizability: 15.11369 Å^3
• Polar Surface Area: 90.54 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

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 188.99 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C2H615N3NO3

DETAILS

Sigma Aldrich - 705616

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.