[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate

C29H49FN2O6 — CID 22803941

About [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate (PubChem CID 22803941) has the molecular formula C29H49FN2O6 and a molecular weight of 540.72 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
• PubChem CID: 22803941
• Molecular Formula: C29H49FN2O6
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.36
• IUPAC Name: [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C29H49FN2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(34)37-22-25-24(33)20-26(38-25)32-21-23(30)28(35)31-29(32)36/h21,24-26,33H,2-20,22H2,1H3,(H,31,35,36)/t24-,25+,26+/m0/s1
• InChIKey: NCZDELHRYAWURC-JIMJEQGWSA-N
• XLogP: 5.91
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate?

The IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate (CID 22803941) is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate.

What is the SMILES notation for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate?

The canonical SMILES for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O.

What is the InChIKey of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate?

The InChIKey is NCZDELHRYAWURC-JIMJEQGWSA-N. The full InChI is InChI=1S/C29H49FN2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(34)37-22-25-24(33)20-26(38-25)32-21-23(30)28(35)31-29(32)36/h21,24-26,33H,2-20,22H2,1H3,(H,31,35,36)/t24-,25+,26+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate?

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate has a molecular weight of 540.72 g/mol, XLogP of 5.91, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate is sourced from PubChem (CID 22803941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).