[(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C36H49FN5O12PSi2 — CID 59366270

About [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 59366270) has the molecular formula C36H49FN5O12PSi2 and a molecular weight of 849.95 g/mol. Its IUPAC name is [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 59366270
• Molecular Formula: C36H49FN5O12PSi2
• Molecular Weight: 849.95 g/mol
• Exact Mass: 849.26
• IUPAC Name: [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: CC(C)(C)[Si](C)(C)[C@H]1[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H](COP(=O)(O)O[C@@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)C1(O)C#C[Si](C)(C)C
• InChI: InChI=1S/C36H49FN5O12PSi2/c1-35(2,3)57(7,8)29-32(41-16-14-27(39-33(41)46)38-30(44)22-12-10-9-11-13-22)53-26(36(29,48)15-17-56(4,5)6)21-51-55(49,50)54-24-18-28(52-25(24)20-43)42-19-23(37)31(45)40-34(42)47/h9-14,16,19,24-26,28-29,32,43,48H,18,20-21H2,1-8H3,(H,49,50)(H,40,45,47)(H,38,39,44,46)/t24-,25-,26+,28-,29+,32+,36?/m1/s1
• InChIKey: UDOGYPZJUAVYAT-JIYLIRLOSA-N
• XLogP: 3.35
• TPSA: 233.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.95
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 59366270) is [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is CC(C)(C)[Si](C)(C)[C@H]1[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H](COP(=O)(O)O[C@@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)C1(O)C#C[Si](C)(C)C.

What is the InChIKey of [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is UDOGYPZJUAVYAT-JIYLIRLOSA-N. The full InChI is InChI=1S/C36H49FN5O12PSi2/c1-35(2,3)57(7,8)29-32(41-16-14-27(39-33(41)46)38-30(44)22-12-10-9-11-13-22)53-26(36(29,48)15-17-56(4,5)6)21-51-55(49,50)54-24-18-28(52-25(24)20-43)42-19-23(37)31(45)40-34(42)47/h9-14,16,19,24-26,28-29,32,43,48H,18,20-21H2,1-8H3,(H,49,50)(H,40,45,47)(H,38,39,44,46)/t24-,25-,26+,28-,29+,32+,36?/m1/s1.

What are the key properties of [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

[(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 849.95 g/mol, XLogP of 3.35, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 59366270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).