[(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

C30H53F4N2O9PSi — CID 170689233

About [(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

[(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 (PubChem CID 170689233) has the molecular formula C30H53F4N2O9PSi and a molecular weight of 720.81 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-(15-trimethylsilylpentadecoxy)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-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate
• PubChem CID: 170689233
• Molecular Formula: C30H53F4N2O9PSi
• Molecular Weight: 720.81 g/mol
• Exact Mass: 720.32
• 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-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate
• SMILES: C[Si](C)(C)CCCCCCCCCCCCCCCOCCOP(=O)(O)O[C@@H]([C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)C(F)(F)F
• InChI: InChI=1S/C30H53F4N2O9PSi/c1-47(2,3)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-42-18-19-43-46(40,41)45-27(30(32,33)34)26-24(37)21-25(44-26)36-22-23(31)28(38)35-29(36)39/h22,24-27,37H,4-21H2,1-3H3,(H,40,41)(H,35,38,39)/t24-,25+,26-,27-/m0/s1
• InChIKey: OOQJCUUBDWCJBD-XUJYPJAKSA-N
• XLogP: 6.81
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.81
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-(15-trimethylsilylpentadecoxy)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-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate (CID 170689233) is [(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.

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-(15-trimethylsilylpentadecoxy)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-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate is C[Si](C)(C)CCCCCCCCCCCCCCCOCCOP(=O)(O)O[C@@H]([C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)C(F)(F)F.

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-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate?

The InChIKey is OOQJCUUBDWCJBD-XUJYPJAKSA-N. The full InChI is InChI=1S/C30H53F4N2O9PSi/c1-47(2,3)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-42-18-19-43-46(40,41)45-27(30(32,33)34)26-24(37)21-25(44-26)36-22-23(31)28(38)35-29(36)39/h22,24-27,37H,4-21H2,1-3H3,(H,40,41)(H,35,38,39)/t24-,25+,26-,27-/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-(15-trimethylsilylpentadecoxy)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-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate has a molecular weight of 720.81 g/mol, XLogP of 6.81, 24 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-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate is sourced from PubChem (CID 170689233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).