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

• ChemBase ID: 142783
• Molecular Formular: C7H8N4O3
• Molecular Mass: 203.11426605
• Monoisotopic Mass: 203.06416417
• SMILES: Cn1c(=O)[15nH][13c]2[13c]1[13c](=O)[15n]([13c](=O)[15nH]2)C
• Canonical SMILES: Cn1c(=O)[15nH][13c]2[13c]1[13c](=O)[15n]([13c](=O)[15nH]2)C
• InChI: InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)/i3+1,4+1,5+1,7+1,8+1,9+1,11+1
• InChIKey: NOFNCLGCUJJPKU-HNTYGULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl-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: 1,7-dimethyl-3,9-dihydro(2,4,5,6-^1^3C₄,1,3,9-^1^5N₃)purine-2,6,8-trione
• Synonyms: 1,7-Dimethyl-2,6,8-trihydroxypurine--13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 1,7-Dimethyluric acid-2,4,5,6-13C4-1,3,9-15N3; 1,7-二甲基-2,6,8-三羟基嘌呤-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3); 1,7-二甲尿酸-2,4,5,6-13C4-1,3,9-15N3

Database IDs

• MDL Number: MFCD11656117
• PubChem SID: 162237009
• PubChem CID: 53442227

CALCULATED PROPERTIES

• Acid pKa: 8.158457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0977547
• LogD (pH = 7.4): -1.1636212
• Log P: -1.0968409
• Molar Refractivity: 55.422 cm^3
• Polarizability: 16.91411 Å^3
• Polar Surface Area: 81.75 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: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 203.04 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C3H815N3NO3

DETAILS

Sigma Aldrich - 705640

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.