PF-04064900

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Basic information

CAS: 1000296-71-8
Standard SMILES: CCOC(C)(C)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S@@](=O)C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIKey: QBQVJZKXORIDPB-QAMFZHPYSA-N
Molecular formula: C19H27NO8S3
Average molar mass: 493.6 g/mol
Monoisotopic mass: 493.08988034

Names & identifiers

Preferred name: PF-04064900
IUPAC: (2-ethoxy-2-methylpropanoyl)oxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
English name: 4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(1R,3S)-tetrahydro-1-oxido-3-thienyl]thio]-, (2-ethoxy-2-methyl-1-oxopropoxy)methyl ester, (5R,6S)-
Molecular formula: C19H27NO8S3
Molecular weight: 493.62

Names & synonyms

PF-040649001000296-71-8PF 04064900SCHEMBL3087117DTXSID00142878HY-109755Q27277430(2-ethoxy-2-methylpropanoyl)oxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate[(2-Ethoxy-2-methylpropanoyl)oxy]methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-{[(1R,3S)-1-oxo-1lambda~4~-thiolan-3-yl]sulfanyl}-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylatePF040649004-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(1R,3S)-tetrahydro-1-oxido-3-thienyl]thio]-, (2-ethoxy-2-methyl-1-oxopropoxy)methyl ester, (5R,6S)-

Database identifiers

CAS: 1000296-71-8
PubChem CID: 59460554
DTXSID: DTXSID00142878
UNII: EY997006X4

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 189 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 11
Rotatable bonds: 11
Heavy atoms: 31
Formal charge: 0
Complexity: 814

Physicochemical properties

Boiling point: 755.977 · 755.977±60.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.491 · 1.491±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 14.156 · 14.156±0.20(predicted)
FDA UNII: 997006 X4 · EY997006X4

Chemistry & industry

Applications

UsesPF-04064900 is a prodrug of sulopenem penem antibiotic[1].

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Compound notes

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