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Emtricitabine S-oxide

CAT: 0013-GTR19205944-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205944-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Emtricitabine is a nucleoside reverse transcriptase inhibitor used in HIV treatment, while its sulfoxide derivative is a key oxidative degradation product. This metabolite is relevant for in vitro stability studies and pharmacokinetic research, aiding in the investigation of drug metabolism and impurity profiling.
CAS Number
152128-77-3
Field of Research
Infectious Disease & Virology, Pharmacology & Drug Discovery, Protein Biochemistry
Smiles
O=C1N ([C@]2 (O[C@@H] (CO) S (=O) C2) [H]) C=C (F) C (N) =N1
Molecular Formula
C8H10FN3O4S
Molecular Weight
263.25
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Emtricitabine sulfoxide
CAS Number152128-77-3
PubChem CID10038386
IUPAC Name4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl]pyrimidin-2-one
Molecular FormulaC8H10FN3O4S
Molecular Weight263.25
XLogP-2
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity438
SMILES
C1[C@H](O[C@H](S1=O)CO)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+,17?/m0/s1
InChIKey
DMOMZPWPIDCLMB-YGFFCSEESA-N
Chemical Structure
2D Structure
2D structure of Emtricitabine sulfoxide
CAS: 152128-77-3
CID: 10038386
Formula: C8H10FN3O4S
MW: 263.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight263.25
XLogP3-2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass263.03760514
Monoisotopic Mass263.03760514
Topological Polar Surface Area124 Ų
Heavy Atom Count17
Formal Charge0
Complexity438
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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