4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

C39H44N3O6PSi — CID 11767721

About 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 11767721) has the molecular formula C39H44N3O6PSi and a molecular weight of 709.86 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
• PubChem CID: 11767721
• Molecular Formula: C39H44N3O6PSi
• Molecular Weight: 709.86 g/mol
• Exact Mass: 709.27
• IUPAC Name: 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
• SMILES: Cc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](COCOP(=O)(c3ccccc3)c3ccccc3)O2)c(=O)nc1N
• InChI: InChI=1S/C39H44N3O6PSi/c1-29-26-42(38(43)41-37(29)40)36-25-34(48-50(39(2,3)4,32-21-13-7-14-22-32)33-23-15-8-16-24-33)35(47-36)27-45-28-46-49(44,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h5-24,26,34-36H,25,27-28H2,1-4H3,(H2,40,41,43)/t34-,35+,36+/m0/s1
• InChIKey: WHPQVHZPNSMDOL-LIVOIKKVSA-N
• XLogP: 5.29
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.86
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (CID 11767721) is 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is Cc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](COCOP(=O)(c3ccccc3)c3ccccc3)O2)c(=O)nc1N.

What is the InChIKey of 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?

The InChIKey is WHPQVHZPNSMDOL-LIVOIKKVSA-N. The full InChI is InChI=1S/C39H44N3O6PSi/c1-29-26-42(38(43)41-37(29)40)36-25-34(48-50(39(2,3)4,32-21-13-7-14-22-32)33-23-15-8-16-24-33)35(47-36)27-45-28-46-49(44,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h5-24,26,34-36H,25,27-28H2,1-4H3,(H2,40,41,43)/t34-,35+,36+/m0/s1.

What are the key properties of 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?

4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 709.86 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(diphenylphosphoryloxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 11767721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).