[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate

C42H34FN3O6 — CID 140549413

About [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate

[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate (PubChem CID 140549413) has the molecular formula C42H34FN3O6 and a molecular weight of 695.75 g/mol. Its IUPAC name is [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
• PubChem CID: 140549413
• Molecular Formula: C42H34FN3O6
• Molecular Weight: 695.75 g/mol
• Exact Mass: 695.24
• IUPAC Name: [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
• SMILES: O=C(Nc1ccn(C2OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(OC(=O)c3ccccc3)C2F)c(=O)n1)c1ccccc1
• InChI: InChI=1S/C42H34FN3O6/c43-36-37(52-40(48)30-18-8-2-9-19-30)34(51-39(36)46-27-26-35(45-41(46)49)44-38(47)29-16-6-1-7-17-29)28-50-42(31-20-10-3-11-21-31,32-22-12-4-13-23-32)33-24-14-5-15-25-33/h1-27,34,36-37,39H,28H2,(H,44,45,47,49)
• InChIKey: CTMRJUSNQCRHNP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.75
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate?

The IUPAC name of [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate (CID 140549413) is [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate.

What is the SMILES notation for [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate?

The canonical SMILES for [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate is O=C(Nc1ccn(C2OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(OC(=O)c3ccccc3)C2F)c(=O)n1)c1ccccc1.

What is the InChIKey of [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate?

The InChIKey is CTMRJUSNQCRHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34FN3O6/c43-36-37(52-40(48)30-18-8-2-9-19-30)34(51-39(36)46-27-26-35(45-41(46)49)44-38(47)29-16-6-1-7-17-29)28-50-42(31-20-10-3-11-21-31,32-22-12-4-13-23-32)33-24-14-5-15-25-33/h1-27,34,36-37,39H,28H2,(H,44,45,47,49).

What are the key properties of [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate?

[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate has a molecular weight of 695.75 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 140549413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).