[(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate

C28H25BrN2O7S — CID 125115780

About [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate

[(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate (PubChem CID 125115780) has the molecular formula C28H25BrN2O7S and a molecular weight of 613.49 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate
• PubChem CID: 125115780
• Molecular Formula: C28H25BrN2O7S
• Molecular Weight: 613.49 g/mol
• Exact Mass: 612.06
• IUPAC Name: [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate
• SMILES: CS(=O)(=O)O[C@@H]1[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1Br
• InChI: InChI=1S/C28H25BrN2O7S/c1-39(34,35)38-24-23(29)25(31-18-17-22(32)30-27(31)33)36-26(24)37-28(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18,23-26H,1H3,(H,30,32,33)/t23-,24+,25+,26+/m1/s1
• InChIKey: UVZKDSPZQUZHDS-RSYZFUPGSA-N
• XLogP: 3.51
• TPSA: 116.69 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	613.49
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate?

The IUPAC name of [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate (CID 125115780) is [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate.

What is the SMILES notation for [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate?

The canonical SMILES for [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1Br.

What is the InChIKey of [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate?

The InChIKey is UVZKDSPZQUZHDS-RSYZFUPGSA-N. The full InChI is InChI=1S/C28H25BrN2O7S/c1-39(34,35)38-24-23(29)25(31-18-17-22(32)30-27(31)33)36-26(24)37-28(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18,23-26H,1H3,(H,30,32,33)/t23-,24+,25+,26+/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate?

[(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate has a molecular weight of 613.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate is sourced from PubChem (CID 125115780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).