1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one

C48H41FN2O5 — CID 14608005

About 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one

1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one (PubChem CID 14608005) has the molecular formula C48H41FN2O5 and a molecular weight of 744.86 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
• PubChem CID: 14608005
• Molecular Formula: C48H41FN2O5
• Molecular Weight: 744.86 g/mol
• Exact Mass: 744.30
• IUPAC Name: 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
• SMILES: COc1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2F)c(=O)n1
• InChI: InChI=1S/C48H41FN2O5/c1-53-42-32-33-51(46(52)50-42)45-43(49)44(56-48(38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40)41(55-45)34-54-47(35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37/h2-33,41,43-45H,34H2,1H3/t41-,43-,44-,45-/m1/s1
• InChIKey: BSLDDENCCALQKR-LKZJOZGTSA-N
• XLogP: 8.87
• TPSA: 71.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.86
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one?

The IUPAC name of 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one (CID 14608005) is 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one?

The canonical SMILES for 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one is COc1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2F)c(=O)n1.

What is the InChIKey of 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one?

The InChIKey is BSLDDENCCALQKR-LKZJOZGTSA-N. The full InChI is InChI=1S/C48H41FN2O5/c1-53-42-32-33-51(46(52)50-42)45-43(49)44(56-48(38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40)41(55-45)34-54-47(35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37/h2-33,41,43-45H,34H2,1H3/t41-,43-,44-,45-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one?

1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one has a molecular weight of 744.86 g/mol, XLogP of 8.87, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one is sourced from PubChem (CID 14608005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).