sodium 5-iodo-2-sulfanylpyrimidin-4-olate

• ChemBase ID: 109415
• Molecular Formular: C4H2IN2NaOS
• Molecular Mass: 276.03072
• Monoisotopic Mass: 275.88302598
• SMILES: [Na+].[O-]c1nc(S)ncc1I
• Canonical SMILES: Sc1ncc(c(n1)[O-])I.[Na+]
• InChI: InChI=1S/C4H3IN2OS.Na/c5-2-1-6-4(9)7-3(2)8;/h1H,(H2,6,7,8,9);/q;+1/p-1
• InChIKey: IOCJWKUNNXDZIX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-iodo-2-sulfanylpyrimidin-4-olate
• IUPAC Traditional name: potassium 5-iodo-2-sulfanylpyrimidin-4-olate
• Synonyms: 5-IODO-2-THIOURACIL SODIUM SALT

Database IDs

• PubChem SID: 162106301
• PubChem CID: 23706593

CALCULATED PROPERTIES

• Acid pKa: 8.264577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.040849
• LogD (pH = 7.4): 1.9883192
• Log P: 2.0415654
• Molar Refractivity: 56.8853 cm^3
• Polarizability: 17.401121 Å^3
• Polar Surface Area: 48.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210944

MP Biomedicals Rare Chemical collection