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

• ChemBase ID: 185100
• Molecular Formular: C15H19BrN2O7
• Molecular Mass: 419.22456
• Monoisotopic Mass: 418.03756296
• SMILES: n1(C2C(C(C(O2)COC(=O)CC)OC(=O)CC)Br)c(=O)[nH]c(=O)cc1
• Canonical SMILES: CCC(=O)OC1C(COC(=O)CC)OC(C1Br)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H19BrN2O7/c1-3-10(20)23-7-8-13(25-11(21)4-2)12(16)14(24-8)18-6-5-9(19)17-15(18)22/h5-6,8,12-14H,3-4,7H2,1-2H3,(H,17,19,22)
• InChIKey: NGLIYDLJNROMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241010
• PubChem CID: 3708616

CALCULATED PROPERTIES

• Acid pKa: 9.4538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4081198
• LogD (pH = 7.4): 1.4043912
• Log P: 1.4081675
• Molar Refractivity: 86.1569 cm^3
• Polarizability: 34.456524 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