1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione

C25H33F2N2O7P — CID 70933946

IUPAC1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CC(F)C(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H33F2N2O7P/c1-13-10-29(23(31)28-22(13)30)19-9-17(26)18(35-19)12-34-37(32)33-11-14-20(27)15(24(2,3)4)8-16(21(14)36-37)25(5,6)7/h8,10,17-19H,9,11-12H2,1-7H3,(H,28,30,31)
InChIKeyHJWOBFOEHNCYBU-UHFFFAOYSA-N
MW542.52 g/mol
LogP4.94
Rot. Bonds4

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

1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 70933946) has the molecular formula C25H33F2N2O7P and a molecular weight of 542.52 g/mol. Its IUPAC name is 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID70933946
Molecular FormulaC25H33F2N2O7P
Molecular Weight542.52 g/mol
Exact Mass542.20
IUPAC Name1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CC(F)C(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H33F2N2O7P/c1-13-10-29(23(31)28-22(13)30)19-9-17(26)18(35-19)12-34-37(32)33-11-14-20(27)15(24(2,3)4)8-16(21(14)36-37)25(5,6)7/h8,10,17-19H,9,11-12H2,1-7H3,(H,28,30,31)
InChIKeyHJWOBFOEHNCYBU-UHFFFAOYSA-N
XLogP4.94
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 70933946) is 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2CC(F)C(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is HJWOBFOEHNCYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N2O7P/c1-13-10-29(23(31)28-22(13)30)19-9-17(26)18(35-19)12-34-37(32)33-11-14-20(27)15(24(2,3)4)8-16(21(14)36-37)25(5,6)7/h8,10,17-19H,9,11-12H2,1-7H3,(H,28,30,31).
What are the key properties of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 542.52 g/mol, XLogP of 4.94, 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]-4-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70933946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).