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

• ChemBase ID: 182421
• Molecular Formular: C13H16N2O7
• Molecular Mass: 312.27534
• Monoisotopic Mass: 312.09575086
• SMILES: n1(c(=O)[nH]c(=O)cc1)C1OC(C(C1)OC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OC1CC(OC1COC(=O)C)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H16N2O7/c1-7(16)20-6-10-9(21-8(2)17)5-12(22-10)15-4-3-11(18)14-13(15)19/h3-4,9-10,12H,5-6H2,1-2H3,(H,14,18,19)
• InChIKey: XCLQOCSQUSRPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238331
• PubChem CID: 556908

CALCULATED PROPERTIES

• Acid pKa: 9.705757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63238
• LogD (pH = 7.4): -0.6344714
• Log P: -0.63235325
• Molar Refractivity: 69.3579 cm^3
• Polarizability: 27.903975 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