ethyl {[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]sulfanyl}(propylsulfanyl)phosphinate

• ChemBase ID: 84452
• Molecular Formular: C10H17N2O4PS2
• Molecular Mass: 324.356741
• Monoisotopic Mass: 324.03673566
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CSP(=O)(SCCC)OCC
• Canonical SMILES: CCCSP(=O)(SCc1cc(=O)[nH]c(=O)[nH]1)OCC
• InChI: InChI=1S/C10H17N2O4PS2/c1-3-5-18-17(15,16-4-2)19-7-8-6-9(13)12-10(14)11-8/h6H,3-5,7H2,1-2H3,(H2,11,12,13,14)
• InChIKey: FSLAQOJRIPBXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]sulfanyl}(propylsulfanyl)phosphinate
• IUPAC Traditional name: ethyl [(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]sulfanyl(propylsulfanyl)phosphinate
• Synonyms: S-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl] O-ethyl S-propyl phosphodithioate

Database IDs

• MDL Number: MFCD00662317
• PubChem SID: 162071568
• PubChem CID: 2782103

CALCULATED PROPERTIES

• Acid pKa: 9.690334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9295245
• LogD (pH = 7.4): 0.9273576
• Log P: 0.92955214
• Molar Refractivity: 80.299 cm^3
• Polarizability: 30.935287 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true