[(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate

C29H33N3O6Si — CID 10578522

About [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate

[(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate (PubChem CID 10578522) has the molecular formula C29H33N3O6Si and a molecular weight of 547.68 g/mol. Its IUPAC name is [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate
• PubChem CID: 10578522
• Molecular Formula: C29H33N3O6Si
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.21
• IUPAC Name: [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate
• SMILES: CC(=O)Nc1ccn([C@@H]2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C[C@H]2OC(C)=O)c(=O)n1
• InChI: InChI=1S/C29H33N3O6Si/c1-20(33)30-26-16-17-32(28(35)31-26)27-25(37-21(2)34)18-22(38-27)19-36-39(29(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-18,25,27H,19H2,1-5H3,(H,30,31,33,35)/t25-,27-/m1/s1
• InChIKey: PFHBPFXHWUXGTP-XNMGPUDCSA-N
• XLogP: 3.12
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate?

The IUPAC name of [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate (CID 10578522) is [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate.

What is the SMILES notation for [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate?

The canonical SMILES for [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate is CC(=O)Nc1ccn([C@@H]2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C[C@H]2OC(C)=O)c(=O)n1.

What is the InChIKey of [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate?

The InChIKey is PFHBPFXHWUXGTP-XNMGPUDCSA-N. The full InChI is InChI=1S/C29H33N3O6Si/c1-20(33)30-26-16-17-32(28(35)31-26)27-25(37-21(2)34)18-22(38-27)19-36-39(29(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-18,25,27H,19H2,1-5H3,(H,30,31,33,35)/t25-,27-/m1/s1.

What are the key properties of [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate?

[(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate has a molecular weight of 547.68 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate is sourced from PubChem (CID 10578522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).