4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid

C27H36F2N4O7 — CID 66771721

About 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid

4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid (PubChem CID 66771721) has the molecular formula C27H36F2N4O7 and a molecular weight of 566.60 g/mol. Its IUPAC name is 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid
• PubChem CID: 66771721
• Molecular Formula: C27H36F2N4O7
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.26
• IUPAC Name: 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid
• SMILES: CCCCCCCCCCCc1nccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)c1C(=O)O
• InChI: InChI=1S/C27H36F2N4O7/c1-2-3-4-5-6-7-8-9-10-11-18-21(24(37)38)17(12-14-30-18)23(36)31-20-13-15-33(26(39)32-20)25-27(28,29)22(35)19(16-34)40-25/h12-15,19,22,25,34-35H,2-11,16H2,1H3,(H,37,38)(H,31,32,36,39)/t19-,22-,25-/m1/s1
• InChIKey: LEZAPRHHACSFLE-OPJGWUQDSA-N
• XLogP: 3.55
• TPSA: 163.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid?

The IUPAC name of 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid (CID 66771721) is 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid.

What is the SMILES notation for 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid?

The canonical SMILES for 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid is CCCCCCCCCCCc1nccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)c1C(=O)O.

What is the InChIKey of 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid?

The InChIKey is LEZAPRHHACSFLE-OPJGWUQDSA-N. The full InChI is InChI=1S/C27H36F2N4O7/c1-2-3-4-5-6-7-8-9-10-11-18-21(24(37)38)17(12-14-30-18)23(36)31-20-13-15-33(26(39)32-20)25-27(28,29)22(35)19(16-34)40-25/h12-15,19,22,25,34-35H,2-11,16H2,1H3,(H,37,38)(H,31,32,36,39)/t19-,22-,25-/m1/s1.

What are the key properties of 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid?

4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid has a molecular weight of 566.60 g/mol, XLogP of 3.55, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylpyridine-3-carboxylic acid is sourced from PubChem (CID 66771721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).