5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C26H45FN2O6 — CID 67846494

About 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 67846494) has the molecular formula C26H45FN2O6 and a molecular weight of 500.65 g/mol. Its IUPAC name is 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 67846494
• Molecular Formula: C26H45FN2O6
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.33
• IUPAC Name: 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CCCCCCCCCCCCCCCCOCn1c(=O)c(F)cn([C@@H]2CC(O)[C@H](CO)O2)c1=O
• InChI: InChI=1S/C26H45FN2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-34-20-29-25(32)21(27)18-28(26(29)33)24-17-22(31)23(19-30)35-24/h18,22-24,30-31H,2-17,19-20H2,1H3/t22?,23-,24-/m0/s1
• InChIKey: HYRQVTRHAHLMNY-VYCPFJESSA-N
• XLogP: 4.25
• TPSA: 102.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 67846494) is 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CCCCCCCCCCCCCCCCOCn1c(=O)c(F)cn([C@@H]2CC(O)[C@H](CO)O2)c1=O.

What is the InChIKey of 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is HYRQVTRHAHLMNY-VYCPFJESSA-N. The full InChI is InChI=1S/C26H45FN2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-34-20-29-25(32)21(27)18-28(26(29)33)24-17-22(31)23(19-30)35-24/h18,22-24,30-31H,2-17,19-20H2,1H3/t22?,23-,24-/m0/s1.

What are the key properties of 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 500.65 g/mol, XLogP of 4.25, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67846494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).