1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane

C28H38FN2O7P — CID 171528851

About 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane

1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane (PubChem CID 171528851) has the molecular formula C28H38FN2O7P and a molecular weight of 564.59 g/mol. Its IUPAC name is 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane.

Molecular Properties

• Compound Name: 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane
• PubChem CID: 171528851
• Molecular Formula: C28H38FN2O7P
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.24
• IUPAC Name: 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane
• SMILES: C#Cc1cn(C2CCC(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O.CC
• InChI: InChI=1S/C26H32FN2O7P.C2H6/c1-8-15-12-29(24(31)28-23(15)30)20-10-9-16(35-20)13-33-37(32)34-14-17-21(27)18(25(2,3)4)11-19(22(17)36-37)26(5,6)7;1-2/h1,11-12,16,20H,9-10,13-14H2,2-7H3,(H,28,30,31);1-2H3
• InChIKey: ILLDNYQXHOBBHJ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane?

The IUPAC name of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane (CID 171528851) is 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane.

What is the SMILES notation for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane?

The canonical SMILES for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane is C#Cc1cn(C2CCC(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O.CC.

What is the InChIKey of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane?

The InChIKey is ILLDNYQXHOBBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN2O7P.C2H6/c1-8-15-12-29(24(31)28-23(15)30)20-10-9-16(35-20)13-33-37(32)34-14-17-21(27)18(25(2,3)4)11-19(22(17)36-37)26(5,6)7;1-2/h1,11-12,16,20H,9-10,13-14H2,2-7H3,(H,28,30,31);1-2H3.

What are the key properties of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane?

1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane has a molecular weight of 564.59 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane is sourced from PubChem (CID 171528851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).