[3-(acetyloxy)-5-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate

• ChemBase ID: 184446
• Molecular Formular: C13H15IN2O7
• Molecular Mass: 438.17187
• Monoisotopic Mass: 437.99239883
• SMILES: n1(c(=O)[nH]c(=O)c(c1)I)C1OC(C(C1)OC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OC1CC(OC1COC(=O)C)n1cc(I)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H15IN2O7/c1-6(17)21-5-10-9(22-7(2)18)3-11(23-10)16-4-8(14)12(19)15-13(16)20/h4,9-11H,3,5H2,1-2H3,(H,15,19,20)
• InChIKey: LVDYIZDWXVFTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(acetyloxy)-5-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [3-(acetyloxy)-5-(5-iodo-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164240356
• PubChem CID: 3995330

CALCULATED PROPERTIES

• Acid pKa: 8.056083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35214064
• LogD (pH = 7.4): 0.26779443
• Log P: 0.3533322
• Molar Refractivity: 82.7069 cm^3
• Polarizability: 33.218147 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds