[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate

C22H22FN3O11 — CID 177261136

About [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate

[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (PubChem CID 177261136) has the molecular formula C22H22FN3O11 and a molecular weight of 523.43 g/mol. Its IUPAC name is [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
• PubChem CID: 177261136
• Molecular Formula: C22H22FN3O11
• Molecular Weight: 523.43 g/mol
• Exact Mass: 523.12
• IUPAC Name: [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
• SMILES: CC(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C22H22FN3O11/c1-12(27)33-10-22(23)18(36-14(3)29)17(35-13(2)28)19(37-22)25-8-6-16(30)26(21(25)32)11-34-20(31)15-5-4-7-24-9-15/h4-9,17-19H,10-11H2,1-3H3/t17-,18+,19-,22-/m1/s1
• InChIKey: APTARMMEUJXQNE-VQQMMKBISA-N
• XLogP: -0.16
• TPSA: 171.32 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?

The IUPAC name of [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (CID 177261136) is [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate.

What is the SMILES notation for [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?

The canonical SMILES for [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is CC(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?

The InChIKey is APTARMMEUJXQNE-VQQMMKBISA-N. The full InChI is InChI=1S/C22H22FN3O11/c1-12(27)33-10-22(23)18(36-14(3)29)17(35-13(2)28)19(37-22)25-8-6-16(30)26(21(25)32)11-34-20(31)15-5-4-7-24-9-15/h4-9,17-19H,10-11H2,1-3H3/t17-,18+,19-,22-/m1/s1.

What are the key properties of [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?

[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate has a molecular weight of 523.43 g/mol, XLogP of -0.16, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 177261136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).