[(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate

C24H19F2IN2O7 — CID 90248174

About [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate

[(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate (PubChem CID 90248174) has the molecular formula C24H19F2IN2O7 and a molecular weight of 612.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate
• PubChem CID: 90248174
• Molecular Formula: C24H19F2IN2O7
• Molecular Weight: 612.32 g/mol
• Exact Mass: 612.02
• IUPAC Name: [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate
• SMILES: O=C(O[C@H]1[C@@](CF)(OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@]1(F)CI)c1ccccc1
• InChI: InChI=1S/C24H19F2IN2O7/c25-13-23(35-19(32)16-9-5-2-6-10-16)20(34-18(31)15-7-3-1-4-8-15)24(26,14-27)36-21(23)29-12-11-17(30)28-22(29)33/h1-12,20-21H,13-14H2,(H,28,30,33)/t20-,21+,23+,24+/m0/s1
• InChIKey: KMUZGCTYGNIBKV-XWVZOOPGSA-N
• XLogP: 2.96
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.32
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate (CID 90248174) is [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate is O=C(O[C@H]1[C@@](CF)(OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@]1(F)CI)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate?

The InChIKey is KMUZGCTYGNIBKV-XWVZOOPGSA-N. The full InChI is InChI=1S/C24H19F2IN2O7/c25-13-23(35-19(32)16-9-5-2-6-10-16)20(34-18(31)15-7-3-1-4-8-15)24(26,14-27)36-21(23)29-12-11-17(30)28-22(29)33/h1-12,20-21H,13-14H2,(H,28,30,33)/t20-,21+,23+,24+/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate?

[(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate has a molecular weight of 612.32 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 90248174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).