[(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

C28H44F7N2O8PS — CID 170689183

IUPAC[(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
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H]([C@H](OP(=O)(O)OCCSCCCCCCCCCCCCCCCC(F)(F)F)C(F)(F)F)O2)cc1F
InChIInChI=1S/C28H44F7N2O8PS/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/h19,21-24,38H,1-18H2,(H,41,42)(H,36,39,40)/t21-,22+,23-,24-/m0/s1
InChIKeyPQUCKPWBAMTXCK-KIHHCIJBSA-N
MW732.69 g/mol
LogP7.15
Rot. Bonds23

About [(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

[(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 (PubChem CID 170689183) has the molecular formula C28H44F7N2O8PS and a molecular weight of 732.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170689183
Molecular FormulaC28H44F7N2O8PS
Molecular Weight732.69 g/mol
Exact Mass732.24
IUPAC Name[(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
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H]([C@H](OP(=O)(O)OCCSCCCCCCCCCCCCCCCC(F)(F)F)C(F)(F)F)O2)cc1F
InChIInChI=1S/C28H44F7N2O8PS/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/h19,21-24,38H,1-18H2,(H,41,42)(H,36,39,40)/t21-,22+,23-,24-/m0/s1
InChIKeyPQUCKPWBAMTXCK-KIHHCIJBSA-N
XLogP7.15
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.69
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
[(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
[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 170689111
[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 6-sulfanylhexyl hydrogen phosphate
CID 90045869
[(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
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
[(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate
CID 170689150
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate
CID 162744223
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate
CID 70467659
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H]([C@H](OP(=O)(O)OCCSCCCCCCCCCCCCCCCC(F)(F)F)C(F)(F)F)O2)cc1F.
What is the InChIKey of [(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?
The InChIKey is PQUCKPWBAMTXCK-KIHHCIJBSA-N. The full InChI is InChI=1S/C28H44F7N2O8PS/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/h19,21-24,38H,1-18H2,(H,41,42)(H,36,39,40)/t21-,22+,23-,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 732.69 g/mol, XLogP of 7.15, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170689183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).