[(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

C36H35FN2O11S — CID 102409307

About [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 102409307) has the molecular formula C36H35FN2O11S and a molecular weight of 722.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
• PubChem CID: 102409307
• Molecular Formula: C36H35FN2O11S
• Molecular Weight: 722.74 g/mol
• Exact Mass: 722.19
• IUPAC Name: [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
• SMILES: CS(=O)(=O)OCCCCCc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c(=O)n(C(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C36H35FN2O11S/c1-51(45,46)48-21-13-5-12-20-27-22-38(36(44)39(32(27)41)31(40)24-14-6-2-7-15-24)33-29(37)30(50-35(43)26-18-10-4-11-19-26)28(49-33)23-47-34(42)25-16-8-3-9-17-25/h2-4,6-11,14-19,22,28-30,33H,5,12-13,20-21,23H2,1H3/t28-,29+,30-,33-/m1/s1
• InChIKey: LUBYISGVGFEHHS-NDQSGYKOSA-N
• XLogP: 3.71
• TPSA: 166.27 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.74
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (CID 102409307) is [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is CS(=O)(=O)OCCCCCc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c(=O)n(C(=O)c2ccccc2)c1=O.

What is the InChIKey of [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?

The InChIKey is LUBYISGVGFEHHS-NDQSGYKOSA-N. The full InChI is InChI=1S/C36H35FN2O11S/c1-51(45,46)48-21-13-5-12-20-27-22-38(36(44)39(32(27)41)31(40)24-14-6-2-7-15-24)33-29(37)30(50-35(43)26-18-10-4-11-19-26)28(49-33)23-47-34(42)25-16-8-3-9-17-25/h2-4,6-11,14-19,22,28-30,33H,5,12-13,20-21,23H2,1H3/t28-,29+,30-,33-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?

[(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 722.74 g/mol, XLogP of 3.71, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 102409307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).