2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 183870
• Molecular Formular: C16H18N2O8S
• Molecular Mass: 398.38772
• Monoisotopic Mass: 398.07838655
• SMILES: n1(C2C(OS(=O)(=O)c3ccc(cc3)C)C(C(O2)CO)O)c(=O)[nH]c(=O)cc1
• Canonical SMILES: OCC1OC(C(C1O)OS(=O)(=O)c1ccc(cc1)C)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H18N2O8S/c1-9-2-4-10(5-3-9)27(23,24)26-14-13(21)11(8-19)25-15(14)18-7-6-12(20)17-16(18)22/h2-7,11,13-15,19,21H,8H2,1H3,(H,17,20,22)
• InChIKey: PELFVTNUPTXPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl 4-methylbenzenesulfonate

Database IDs

• PubChem SID: 164239780
• PubChem CID: 4985721

CALCULATED PROPERTIES

• Acid pKa: 9.7009735
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.14884254
• LogD (pH = 7.4): 0.14672798
• Log P: 0.14886957
• Molar Refractivity: 90.5083 cm^3
• Polarizability: 36.41005 Å^3
• Polar Surface Area: 142.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds