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

• ChemBase ID: 181319
• Molecular Formular: C15H18BrIN2O7
• Molecular Mass: 545.12109
• Monoisotopic Mass: 543.93421093
• SMILES: n1([C@H]2[C@H]([C@@H]([C@H](O2)COC(=O)CC)OC(=O)CC)Br)c(=O)[nH]c(=O)c(c1)I
• Canonical SMILES: CCC(=O)O[C@@H]1[C@@H](COC(=O)CC)O[C@H]([C@H]1Br)n1cc(I)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H18BrIN2O7/c1-3-9(20)24-6-8-12(26-10(21)4-2)11(16)14(25-8)19-5-7(17)13(22)18-15(19)23/h5,8,11-12,14H,3-4,6H2,1-2H3,(H,18,22,23)/t8-,11+,12-,14-/m1/s1
• InChIKey: ALKHNQFAZQXDGL-MPNPMHGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237229
• PubChem CID: 16395174

CALCULATED PROPERTIES

• Acid pKa: 7.804123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3917267
• LogD (pH = 7.4): 2.2514312
• Log P: 2.393853
• Molar Refractivity: 99.5059 cm^3
• Polarizability: 39.827957 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds