1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione

C24H33F2N2O8P — CID 156803862

About 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione

1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 156803862) has the molecular formula C24H33F2N2O8P and a molecular weight of 546.50 g/mol. Its IUPAC name is 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione
• PubChem CID: 156803862
• Molecular Formula: C24H33F2N2O8P
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.19
• IUPAC Name: 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione
• SMILES: COC(CCn1cc(F)c(=O)[nH]c1=O)C(O)(O)OP1OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1
• InChI: InChI=1S/C24H33F2N2O8P/c1-22(2,3)14-10-15(23(4,5)6)19-13(18(14)26)12-34-37(35-19)36-24(31,32)17(33-7)8-9-28-11-16(25)20(29)27-21(28)30/h10-11,17,31-32H,8-9,12H2,1-7H3,(H,27,29,30)
• InChIKey: KWLBZTOUTFLXHI-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione?

The IUPAC name of 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione (CID 156803862) is 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione.

What is the SMILES notation for 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione?

The canonical SMILES for 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione is COC(CCn1cc(F)c(=O)[nH]c1=O)C(O)(O)OP1OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1.

What is the InChIKey of 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione?

The InChIKey is KWLBZTOUTFLXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N2O8P/c1-22(2,3)14-10-15(23(4,5)6)19-13(18(14)26)12-34-37(35-19)36-24(31,32)17(33-7)8-9-28-11-16(25)20(29)27-21(28)30/h10-11,17,31-32H,8-9,12H2,1-7H3,(H,27,29,30).

What are the key properties of 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione?

1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 546.50 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 156803862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).