2,3,6,7,8,9-hexahydro(1,3-15N2)-1H-purine-2,6,8-trione

• ChemBase ID: 145916
• Molecular Formular: C5H4N4O3
• Molecular Mass: 170.0970778
• Monoisotopic Mass: 170.02240979
• SMILES: c12c([nH]c(=O)[nH]1)[15nH]c(=O)[15nH]c2=O
• Canonical SMILES: O=c1[nH]c2c([nH]1)[15nH]c(=O)[15nH]c2=O
• InChI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/i8+1,9+1
• InChIKey: LEHOTFFKMJEONL-IOOOXAEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6,7,8,9-hexahydro(1,3-^1^5N₂)-1H-purine-2,6,8-trione
• IUPAC Traditional name: 1,3,7,9-tetrahydro(1,3-^1^5N₂)purine-2,6,8-trione
• Synonyms: Uric acid-1,3-15N2; 尿酸-1,3-15N2

Database IDs

• CAS Number: 62948-75-8
• MDL Number: MFCD00145511
• PubChem SID: 24872624; 162240116
• PubChem CID: 16213490

CALCULATED PROPERTIES

• Acid pKa: 7.614509
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.5473273
• LogD (pH = 7.4): -1.7376761
• Log P: -1.5441929
• Molar Refractivity: 45.6286 cm^3
• Polarizability: 13.321943 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 170.10 by atom % calculation
• Empirical Formula (Hill Notation): C5H415N2N2O3

DETAILS

Sigma Aldrich - 490997

Packaging
500 mg in glass bottle
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.