[(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid

C26H33N2O8PSi — CID 101004656

About [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid

[(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid (PubChem CID 101004656) has the molecular formula C26H33N2O8PSi and a molecular weight of 560.62 g/mol. Its IUPAC name is [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid
• PubChem CID: 101004656
• Molecular Formula: C26H33N2O8PSi
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.17
• IUPAC Name: [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid
• SMILES: Cc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]([C@@H](O)P(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H33N2O8PSi/c1-17-16-28(25(31)27-23(17)29)21-15-20(22(35-21)24(30)37(32,33)34)36-38(26(2,3)4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20-22,24,30H,15H2,1-4H3,(H,27,29,31)(H2,32,33,34)/t20-,21+,22-,24-/m0/s1
• InChIKey: NJNQZIRALALNQZ-KHUIQGCPSA-N
• XLogP: 1.57
• TPSA: 151.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid?

The IUPAC name of [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid (CID 101004656) is [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid.

What is the SMILES notation for [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid?

The canonical SMILES for [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid is Cc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]([C@@H](O)P(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid?

The InChIKey is NJNQZIRALALNQZ-KHUIQGCPSA-N. The full InChI is InChI=1S/C26H33N2O8PSi/c1-17-16-28(25(31)27-23(17)29)21-15-20(22(35-21)24(30)37(32,33)34)36-38(26(2,3)4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20-22,24,30H,15H2,1-4H3,(H,27,29,31)(H2,32,33,34)/t20-,21+,22-,24-/m0/s1.

What are the key properties of [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid?

[(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid has a molecular weight of 560.62 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid is sourced from PubChem (CID 101004656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).