2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione sodium

• ChemBase ID: 153383
• Molecular Formular: C5H4N4NaO3
• Molecular Mass: 191.10003
• Monoisotopic Mass: 191.01810929
• SMILES: c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O.[Na]
• Canonical SMILES: O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O.[Na]
• InChI: InChI=1S/C5H4N4O3.Na/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;/h(H4,6,7,8,9,10,11,12)
• InChIKey: XDKLKFULWJYRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione sodium
• IUPAC Traditional name: uric acid sodium
• Synonyms: Sodium acid urate; 2,6,8-Trihydroxypurine; Uric acid sodium salt; 2,6,8-三羟基嘌呤; 尿酸 钠盐

Database IDs

• CAS Number: 1198-77-2
• EC Number: 214-838-1
• MDL Number: MFCD00067310
• PubChem SID: 162247522; 24900636
• PubChem CID: 16220071

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C5H3N4O3Na