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

C28H37F2N3O7 — CID 66977785

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

3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylbenzoic acid (PubChem CID 66977785) has the molecular formula C28H37F2N3O7 and a molecular weight of 565.61 g/mol. Its IUPAC name is 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylbenzoic acid
• PubChem CID: 66977785
• Molecular Formula: C28H37F2N3O7
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.26
• IUPAC Name: 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylbenzoic acid
• SMILES: CCCCCCCCCCCc1c(C(=O)O)cccc1C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C28H37F2N3O7/c1-2-3-4-5-6-7-8-9-10-12-18-19(13-11-14-20(18)25(37)38)24(36)31-22-15-16-33(27(39)32-22)26-28(29,30)23(35)21(17-34)40-26/h11,13-16,21,23,26,34-35H,2-10,12,17H2,1H3,(H,37,38)(H,31,32,36,39)/t21-,23-,26-/m1/s1
• InChIKey: KTOPBYVFFUJJNZ-WHSBFGAESA-N
• XLogP: 4.15
• TPSA: 150.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
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 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylbenzoic acid?

The IUPAC name of 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylbenzoic acid (CID 66977785) is 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylbenzoic acid.

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

The canonical SMILES for 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylbenzoic acid is CCCCCCCCCCCc1c(C(=O)O)cccc1C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.

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

The InChIKey is KTOPBYVFFUJJNZ-WHSBFGAESA-N. The full InChI is InChI=1S/C28H37F2N3O7/c1-2-3-4-5-6-7-8-9-10-12-18-19(13-11-14-20(18)25(37)38)24(36)31-22-15-16-33(27(39)32-22)26-28(29,30)23(35)21(17-34)40-26/h11,13-16,21,23,26,34-35H,2-10,12,17H2,1H3,(H,37,38)(H,31,32,36,39)/t21-,23-,26-/m1/s1.

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

3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylbenzoic acid has a molecular weight of 565.61 g/mol, XLogP of 4.15, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-2-undecylbenzoic acid is sourced from PubChem (CID 66977785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).