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

C28H38F2N4O7 — CID 66771573

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

4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-3-dodecylpyridine-2-carboxylic acid (PubChem CID 66771573) has the molecular formula C28H38F2N4O7 and a molecular weight of 580.63 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]-3-dodecylpyridine-2-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]-3-dodecylpyridine-2-carboxylic acid
• PubChem CID: 66771573
• Molecular Formula: C28H38F2N4O7
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.27
• IUPAC Name: 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-3-dodecylpyridine-2-carboxylic acid
• SMILES: CCCCCCCCCCCCc1c(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)ccnc1C(=O)O
• InChI: InChI=1S/C28H38F2N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-18-19(13-15-31-22(18)25(38)39)24(37)32-21-14-16-34(27(40)33-21)26-28(29,30)23(36)20(17-35)41-26/h13-16,20,23,26,35-36H,2-12,17H2,1H3,(H,38,39)(H,32,33,37,40)/t20-,23-,26-/m1/s1
• InChIKey: WWWUEYQXSOECDE-ROSOWXQZSA-N
• XLogP: 3.94
• TPSA: 163.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	3.94
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]-3-dodecylpyridine-2-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]-3-dodecylpyridine-2-carboxylic acid (CID 66771573) is 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-3-dodecylpyridine-2-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]-3-dodecylpyridine-2-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]-3-dodecylpyridine-2-carboxylic acid is CCCCCCCCCCCCc1c(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)ccnc1C(=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]-3-dodecylpyridine-2-carboxylic acid?

The InChIKey is WWWUEYQXSOECDE-ROSOWXQZSA-N. The full InChI is InChI=1S/C28H38F2N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-18-19(13-15-31-22(18)25(38)39)24(37)32-21-14-16-34(27(40)33-21)26-28(29,30)23(36)20(17-35)41-26/h13-16,20,23,26,35-36H,2-12,17H2,1H3,(H,38,39)(H,32,33,37,40)/t20-,23-,26-/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]-3-dodecylpyridine-2-carboxylic acid?

4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-3-dodecylpyridine-2-carboxylic acid has a molecular weight of 580.63 g/mol, XLogP of 3.94, 16 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]-3-dodecylpyridine-2-carboxylic acid is sourced from PubChem (CID 66771573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).