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

C26H34FN2O8P — CID 156803802

About 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-ethynylpyrimidine-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-ethynylpyrimidine-2,4-dione (PubChem CID 156803802) has the molecular formula C26H34FN2O8P and a molecular weight of 552.54 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-ethynylpyrimidine-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-ethynylpyrimidine-2,4-dione
• PubChem CID: 156803802
• Molecular Formula: C26H34FN2O8P
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.20
• IUPAC Name: 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione
• SMILES: C#Cc1cn(CCC(OC)C(O)(O)OP2OCc3c(F)c(C(C)(C)C)cc(C(C)(C)C)c3O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H34FN2O8P/c1-9-15-13-29(23(31)28-22(15)30)11-10-19(34-8)26(32,33)37-38-35-14-16-20(27)17(24(2,3)4)12-18(21(16)36-38)25(5,6)7/h1,12-13,19,32-33H,10-11,14H2,2-8H3,(H,28,30,31)
• InChIKey: VKJFWNDOTKEKBZ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	3.15
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'}, {'alert_name': 'triple_bond', '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-ethynylpyrimidine-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-ethynylpyrimidine-2,4-dione (CID 156803802) is 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-ethynylpyrimidine-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-ethynylpyrimidine-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-ethynylpyrimidine-2,4-dione is C#Cc1cn(CCC(OC)C(O)(O)OP2OCc3c(F)c(C(C)(C)C)cc(C(C)(C)C)c3O2)c(=O)[nH]c1=O.

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-ethynylpyrimidine-2,4-dione?

The InChIKey is VKJFWNDOTKEKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN2O8P/c1-9-15-13-29(23(31)28-22(15)30)11-10-19(34-8)26(32,33)37-38-35-14-16-20(27)17(24(2,3)4)12-18(21(16)36-38)25(5,6)7/h1,12-13,19,32-33H,10-11,14H2,2-8H3,(H,28,30,31).

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-ethynylpyrimidine-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-ethynylpyrimidine-2,4-dione has a molecular weight of 552.54 g/mol, XLogP of 3.15, 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-ethynylpyrimidine-2,4-dione is sourced from PubChem (CID 156803802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).