[4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate

C30H29FN2O7S — CID 14752962

About [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate

[4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate (PubChem CID 14752962) has the molecular formula C30H29FN2O7S and a molecular weight of 580.63 g/mol. Its IUPAC name is [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
• PubChem CID: 14752962
• Molecular Formula: C30H29FN2O7S
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.17
• IUPAC Name: [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
• SMILES: Cc1cn(C2OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(OS(C)(=O)=O)C2F)c(=O)[nH]c1=O
• InChI: InChI=1S/C30H29FN2O7S/c1-20-18-33(29(35)32-27(20)34)28-25(31)26(40-41(2,36)37)24(39-28)19-38-30(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,24-26,28H,19H2,1-2H3,(H,32,34,35)
• InChIKey: UAARHHOLHGXMMT-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?

The IUPAC name of [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate (CID 14752962) is [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate.

What is the SMILES notation for [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?

The canonical SMILES for [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate is Cc1cn(C2OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(OS(C)(=O)=O)C2F)c(=O)[nH]c1=O.

What is the InChIKey of [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?

The InChIKey is UAARHHOLHGXMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O7S/c1-20-18-33(29(35)32-27(20)34)28-25(31)26(40-41(2,36)37)24(39-28)19-38-30(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,24-26,28H,19H2,1-2H3,(H,32,34,35).

What are the key properties of [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?

[4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate has a molecular weight of 580.63 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 14752962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).