[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate

C37H26F2N2O10 — CID 100678580

About [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate

[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate (PubChem CID 100678580) has the molecular formula C37H26F2N2O10 and a molecular weight of 696.62 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate
• PubChem CID: 100678580
• Molecular Formula: C37H26F2N2O10
• Molecular Weight: 696.62 g/mol
• Exact Mass: 696.16
• IUPAC Name: [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate
• SMILES: O=C(OC[C@@H]1O[C@H](n2ccc(=O)n(C(=O)c3ccc(F)cc3)c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccc(F)cc1
• InChI: InChI=1S/C37H26F2N2O10/c38-26-15-11-22(12-16-26)32(43)41-29(42)19-20-40(37(41)47)33-31(51-36(46)24-9-5-2-6-10-24)30(50-35(45)23-7-3-1-4-8-23)28(49-33)21-48-34(44)25-13-17-27(39)18-14-25/h1-20,28,30-31,33H,21H2/t28-,30+,31-,33-/m0/s1
• InChIKey: YBCRSUNUEXUARZ-JZAUPOIBSA-N
• XLogP: 4.18
• TPSA: 149.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate?

The IUPAC name of [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate (CID 100678580) is [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate.

What is the SMILES notation for [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate?

The canonical SMILES for [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate is O=C(OC[C@@H]1O[C@H](n2ccc(=O)n(C(=O)c3ccc(F)cc3)c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccc(F)cc1.

What is the InChIKey of [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate?

The InChIKey is YBCRSUNUEXUARZ-JZAUPOIBSA-N. The full InChI is InChI=1S/C37H26F2N2O10/c38-26-15-11-22(12-16-26)32(43)41-29(42)19-20-40(37(41)47)33-31(51-36(46)24-9-5-2-6-10-24)30(50-35(45)23-7-3-1-4-8-23)28(49-33)21-48-34(44)25-13-17-27(39)18-14-25/h1-20,28,30-31,33H,21H2/t28-,30+,31-,33-/m0/s1.

What are the key properties of [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate?

[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate has a molecular weight of 696.62 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 100678580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).