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

• ChemBase ID: 142779
• Molecular Formular: C8H10N4O3
• Molecular Mass: 217.14084605
• Monoisotopic Mass: 217.07981423
• SMILES: Cn1c(=O)[15nH][13c]2[13c]1[13c](=O)[15n]([13c](=O)[15n]2C)C
• Canonical SMILES: Cn1c(=O)[15nH][13c]2[13c]1[13c](=O)[15n]([13c](=O)[15n]2C)C
• InChI: InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)/i4+1,5+1,6+1,8+1,9+1,11+1,12+1
• InChIKey: BYXCFUMGEBZDDI-TWHZHSGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-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: 1,3,7-trimethyl(2,4,5,6-^1^3C₄,1,3,9-^1^5N₃)-9H-purine-2,6,8-trione
• Synonyms: 2,6,8-Trihydroxy-1,3,7-trimethylpurine-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 1,3,7-Trimethyluric acid-2,4,5,6-13C4-1,3,9-15N3; 2,6,8-三羟基-1,3,7-三甲基嘌呤-13C4,15N3（2,4,5,6-13C4，1,3,9-15N3）; 1,3,7-三甲基尿酸-2,4,5,6-13C4-1,3,9-15N3

Database IDs

• MDL Number: MFCD11656119
• PubChem SID: 162237005
• PubChem CID: 53442267

CALCULATED PROPERTIES

• Acid pKa: 8.46398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87360084
• LogD (pH = 7.4): -0.90630645
• Log P: -0.8731647
• Molar Refractivity: 60.3187 cm^3
• Polarizability: 18.721313 Å^3
• Polar Surface Area: 72.96 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: 1
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 217.05 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C4H1015N3NO3

DETAILS

Sigma Aldrich - 705667

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.