[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate

C30H56FN2O9PSi — CID 162744223

About [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate (PubChem CID 162744223) has the molecular formula C30H56FN2O9PSi and a molecular weight of 666.84 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate
• PubChem CID: 162744223
• Molecular Formula: C30H56FN2O9PSi
• Molecular Weight: 666.84 g/mol
• Exact Mass: 666.35
• IUPAC Name: [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate
• SMILES: C[Si](C)(C)CCCCCCCCCCCCCCCCOCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C30H56FN2O9PSi/c1-44(2,3)21-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39-19-20-40-43(37,38)41-24-27-26(34)22-28(42-27)33-23-25(31)29(35)32-30(33)36/h23,26-28,34H,4-22,24H2,1-3H3,(H,37,38)(H,32,35,36)/t26-,27+,28+/m0/s1
• InChIKey: XOZRRFWPFRHYNK-UPRLRBBYSA-N
• XLogP: 6.27
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	6.27
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 [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate (CID 162744223) is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate is C[Si](C)(C)CCCCCCCCCCCCCCCCOCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O.

What is the InChIKey of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate?

The InChIKey is XOZRRFWPFRHYNK-UPRLRBBYSA-N. The full InChI is InChI=1S/C30H56FN2O9PSi/c1-44(2,3)21-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39-19-20-40-43(37,38)41-24-27-26(34)22-28(42-27)33-23-25(31)29(35)32-30(33)36/h23,26-28,34H,4-22,24H2,1-3H3,(H,37,38)(H,32,35,36)/t26-,27+,28+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate?

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate has a molecular weight of 666.84 g/mol, XLogP of 6.27, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate is sourced from PubChem (CID 162744223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).