[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxan-2-yl]methyl acetate

• ChemBase ID: 187566
• Molecular Formular: C18H21FN2O11
• Molecular Mass: 460.3645432
• Monoisotopic Mass: 460.11293772
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c(=O)[nH]c(=O)c(c1)F
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H21FN2O11/c1-7(22)28-6-12-13(29-8(2)23)14(30-9(3)24)15(31-10(4)25)17(32-12)21-5-11(19)16(26)20-18(21)27/h5,12-15,17H,6H2,1-4H3,(H,20,26,27)/t12-,13-,14+,15-,17-/m1/s1
• InChIKey: KFKKTSXEZGNSGC-OWVAZHOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164243476
• PubChem CID: 10813813

CALCULATED PROPERTIES

• Acid pKa: 7.674169
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0844978
• LogD (pH = 7.4): -1.2642369
• Log P: -1.0816325
• Molar Refractivity: 95.337 cm^3
• Polarizability: 38.714165 Å^3
• Polar Surface Area: 163.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds