undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]thiophene-2-carboxylate

C26H35F2N3O7S — CID 66774009

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

undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]thiophene-2-carboxylate (PubChem CID 66774009) has the molecular formula C26H35F2N3O7S and a molecular weight of 571.64 g/mol. Its IUPAC name is undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]thiophene-2-carboxylate
• PubChem CID: 66774009
• Molecular Formula: C26H35F2N3O7S
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.22
• IUPAC Name: undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]thiophene-2-carboxylate
• SMILES: CCCCCCCCCCCOC(=O)c1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)s1
• InChI: InChI=1S/C26H35F2N3O7S/c1-2-3-4-5-6-7-8-9-10-15-37-23(35)19-12-11-18(39-19)22(34)29-20-13-14-31(25(36)30-20)24-26(27,28)21(33)17(16-32)38-24/h11-14,17,21,24,32-33H,2-10,15-16H2,1H3,(H,29,30,34,36)/t17-,21-,24-/m1/s1
• InChIKey: DLMOTHBPUQPMGD-NYQDVAGCSA-N
• XLogP: 4.13
• TPSA: 139.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]thiophene-2-carboxylate (CID 66774009) is undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]thiophene-2-carboxylate.

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

The canonical SMILES for undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]thiophene-2-carboxylate is CCCCCCCCCCCOC(=O)c1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)s1.

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

The InChIKey is DLMOTHBPUQPMGD-NYQDVAGCSA-N. The full InChI is InChI=1S/C26H35F2N3O7S/c1-2-3-4-5-6-7-8-9-10-15-37-23(35)19-12-11-18(39-19)22(34)29-20-13-14-31(25(36)30-20)24-26(27,28)21(33)17(16-32)38-24/h11-14,17,21,24,32-33H,2-10,15-16H2,1H3,(H,29,30,34,36)/t17-,21-,24-/m1/s1.

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

undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 571.64 g/mol, XLogP of 4.13, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 66774009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).