Dup-105
Basic information
- CAS
96800-41-8- Standard SMILES
CC(=O)NC[C@H]1CN(c2ccc(S(C)=O)cc2)C(=O)O1- InChIKey
RYTTWOVTZKVWTO-ZOZMEPSFSA-N- Molecular formula
- C13H16N2O4S
- Average molar mass
- 296.34 g/mol
- Monoisotopic mass
- 296.08307817
Names & identifiers
- Preferred name
- Dup-105
- IUPAC
- N-[[(5S)-3-(4-methylsulfinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
- English name
- 4-methylsulfinylphenyloxooxazolidinylmethylacetamide
- Molecular formula
- C13H16N2O4S
- Molecular weight
- 296.34
Names & synonyms
Dup 105Dup-105DYQQGUHGVTN-[[(5S)-3-(4-methylsulfinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamideN-(((5S)-3-(4-methylsulfinylphenyl)-2-oxo-1,3-oxazolidin-5-yl)methyl)acetamideRefChem:9994696800-41-84-MethylsulfinylphenyloxooxazolidinylmethylacetamideUNII-DYQQGUHGVTDuP105CHEMBL316369orb1709817
Show more names
DuP 105, 10 mM in DMSO(5S)-5-Acetylaminomethyl-3-(4-methylsulfinylphenyl)oxazolidin-2-oneN-[[(5S)-3-[4-(Methylsulfinyl)phenyl]-2-oxooxazolidin-5-yl]methyl]acetamide(S)-N--2-oxo-5-oxazolidinyl>methyl>acetamideAcetamide, N-[[(5S)-3-[4-(methylsulfinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-
SCHEMBL4399878GTPL10950DTXSID80914313EX-A10812AKOS040733044CS-6816DA-52742TS-07792
Database identifiers
- CAS
96800-41-8- PubChem CID
- 57141
- DTXSID
DTXSID80914313- ChEMBL
CHEMBL316369- UNII
- DYQQGUHGVT
- Nikkaji
- J341.932K
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 94.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 407
Physicochemical properties
- Melting point
- 185.1 · 185.1-185.8 °C
- Boiling point
- 574.393 · 574.393±33.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.403 · 1.403±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- form
- Solid
- pka
- 15.527 · 15.527±0.46(predicted)
- color
- White to off-white
- FDA UNII
- DYQQGUHGVT
Chemistry & industry
Applications
UsesDuP 105 is an orally active oxazolidinone, a new class of synthetic antimicrobial agent with activity against gram-positive bacteria.
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Compound notes
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