[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate

C28H46F7N2O8PS — CID 162744792

IUPAC[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate
SMILESO=C1NC(O)C(F)=CN1[C@H]1C[C@H](O)[C@@H]([C@H](OP(=O)(O)OCCSCCCCCCCCCCCCCCCC(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C28H46F7N2O8PS/c29-20-19-37(26(40)36-25(20)39)22-18-21(38)23(44-22)24(28(33,34)35)45-46(41,42)43-15-17-47-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-27(30,31)32/h19,21-25,38-39H,1-18H2,(H,36,40)(H,41,42)/t21-,22+,23-,24-,25?/m0/s1
InChIKeyYHBNZQRSGPVSHI-DVRVKPBMSA-N
MW734.71 g/mol
LogP7.44
Rot. Bonds23

About [(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate

[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate (PubChem CID 162744792) has the molecular formula C28H46F7N2O8PS and a molecular weight of 734.71 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate
PubChem CID162744792
Molecular FormulaC28H46F7N2O8PS
Molecular Weight734.71 g/mol
Exact Mass734.26
IUPAC Name[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate
SMILESO=C1NC(O)C(F)=CN1[C@H]1C[C@H](O)[C@@H]([C@H](OP(=O)(O)OCCSCCCCCCCCCCCCCCCC(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C28H46F7N2O8PS/c29-20-19-37(26(40)36-25(20)39)22-18-21(38)23(44-22)24(28(33,34)35)45-46(41,42)43-15-17-47-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-27(30,31)32/h19,21-25,38-39H,1-18H2,(H,36,40)(H,41,42)/t21-,22+,23-,24-,25?/m0/s1
InChIKeyYHBNZQRSGPVSHI-DVRVKPBMSA-N
XLogP7.44
TPSA137.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.71
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate with MolForge

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Related Compounds

[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate
CID 170689183
[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate
CID 170689233
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate
CID 162744633
[(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate
CID 162744347
[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate
CID 170689260
[hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 170657752
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid
CID 156642605
[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate
CID 162744801
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid
CID 156642591
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate
CID 162744223
1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
CID 170688924

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate (CID 162744792) is [(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate is O=C1NC(O)C(F)=CN1[C@H]1C[C@H](O)[C@@H]([C@H](OP(=O)(O)OCCSCCCCCCCCCCCCCCCC(F)(F)F)C(F)(F)F)O1.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate?
The InChIKey is YHBNZQRSGPVSHI-DVRVKPBMSA-N. The full InChI is InChI=1S/C28H46F7N2O8PS/c29-20-19-37(26(40)36-25(20)39)22-18-21(38)23(44-22)24(28(33,34)35)45-46(41,42)43-15-17-47-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-27(30,31)32/h19,21-25,38-39H,1-18H2,(H,36,40)(H,41,42)/t21-,22+,23-,24-,25?/m0/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate?
[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate has a molecular weight of 734.71 g/mol, XLogP of 7.44, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate is sourced from PubChem (CID 162744792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).