7-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: 142767
• Molecular Formular: C6H6N4O3
• Molecular Mass: 189.08768605
• Monoisotopic Mass: 189.0485141
• SMILES: Cn1c(=O)[15nH][13c]2[13c]1[13c](=O)[15nH][13c](=O)[15nH]2
• Canonical SMILES: O=[13c]1[15nH][13c]2[15nH]c(=O)n([13c]2[13c](=O)[15nH]1)C
• InChI: InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)/i2+1,3+1,4+1,5+1,7+1,8+1,9+1
• InChIKey: YHNNPKUFPWLTOP-RAHQNYSESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• EC Number: 210-307-3
• MDL Number: MFCD11656115
• PubChem SID: 162236993
• PubChem CID: 53442243

CALCULATED PROPERTIES

• Acid pKa: 7.989249
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3218789
• LogD (pH = 7.4): -1.4172393
• 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

• Mass Shift: M+7

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97% (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 - 705624

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.