[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate

• ChemBase ID: 184956
• Molecular Formular: C15H20N2O7
• Molecular Mass: 340.3285
• Monoisotopic Mass: 340.12705099
• SMILES: n1(c(=O)[nH]c(=O)cc1)[C@@H]1O[C@@H]([C@H](C1)OC(=O)CC)COC(=O)CC
• Canonical SMILES: CCC(=O)O[C@H]1C[C@@H](O[C@@H]1COC(=O)CC)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H20N2O7/c1-3-13(19)22-8-10-9(24-14(20)4-2)7-12(23-10)17-6-5-11(18)16-15(17)21/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,16,18,21)/t9-,10+,12+/m0/s1
• InChIKey: ROIFSYCKAKDXOH-HOSYDEDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate
• IUPAC Traditional name: [(2R,3S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate

Database IDs

• PubChem SID: 164240866
• PubChem CID: 7072006

CALCULATED PROPERTIES

• Acid pKa: 9.705757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7686917
• LogD (pH = 7.4): 0.76660025
• Log P: 0.7687184
• Molar Refractivity: 78.6117 cm^3
• Polarizability: 31.530626 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds