2',3'-Dideoxy-5-fluoro-3'-thiauridine
Basic information
- CAS
143790-05-0- Standard SMILES
O=c1[nH]c(=O)n([C@H]2CS[C@@H](CO)O2)cc1F- InChIKey
KOGYOPLNKQJQFM-RITPCOANSA-N- Molecular formula
- C8H9FN2O4S
- Average molar mass
- 248.23 g/mol
- Monoisotopic mass
- 248.02670611
Names & identifiers
- Preferred name
- 2',3'-Dideoxy-5-fluoro-3'-thiauridine
- IUPAC
- 5-fluoro-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
- English name
- 2,4(1H,3H)-Pyrimidinedione,5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-cis)- (9CI)
- Molecular formula
- C8H9FN2O4S
- Molecular weight
- 248.2314632
Names & synonyms
2',3',5-Ftu2',3'-Dideoxy-5-fluoro-3'-thiauridine143790-05-0RefChem:908370145281-92-12,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2S-cis)-Oxathiolan, 5FU-(+)-beta5-fluoro-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione5-fluoro-1-((2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidine-2,4(1H,3H)-dioneEmtricitabine Impurity 12(+)-(2S,5R)-5-Fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)uracil(2S-cis)-5-Fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2,4(1H,3H)-pyrimidinedione
Show more names
Pyrimidinedione analougeEmtricitabine FTU Impurity2,4(1H,3H)-Pyrimidinedione,5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-cis)- (9CI)
Emtricitabine Impurity 11(+)-(2S,5R)-5-Fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]uracil5-Fluoro-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4(1H,3H)-dione2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-cis)-5-F SddU, 5-FSddUC68F4GBG7NOxathiolan, 5FU-(+).b.CHEMBL88360
Database identifiers
- CAS
143790-05-0、145281-92-1- PubChem CID
- 455170
- DTXSID
DTXSID30162963- ChEMBL
CHEMBL88360- UNII
- C68F4GBG7N
- Nikkaji
- J524.975I
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 362
Physicochemical properties
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- pka
- 7.51 · 7.51±0.10(Predicted)
Chemistry & industry
Applications
Uses5-Fluoro-3''-thia-2'',3''-dideoxyuridine is an impurity ofent-Emtricitabine (E525005), areverse transcriptase inhibitor and an effective antiviral agent against HIV, HBV, and other viruses replicating in a similar manner. In addition,ent-Emtricitabine (E525005) is anucleoside analog structurally related to Lamivudine (L172500).
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