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

C24H33F2N2O5PS — CID 156804264

IUPAC1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
SMILESCOC(CCn1cc(F)c(=S)[nH]c1=O)COP1OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C24H33F2N2O5PS/c1-23(2,3)16-10-17(24(4,5)6)20-15(19(16)26)13-32-34(33-20)31-12-14(30-7)8-9-28-11-18(25)21(35)27-22(28)29/h10-11,14H,8-9,12-13H2,1-7H3,(H,27,29,35)
InChIKeyAGQISOJXFZCVHW-UHFFFAOYSA-N
MW530.57 g/mol
LogP6.04
Rot. Bonds7

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

1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one (PubChem CID 156804264) has the molecular formula C24H33F2N2O5PS and a molecular weight of 530.57 g/mol. Its IUPAC name is 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
PubChem CID156804264
Molecular FormulaC24H33F2N2O5PS
Molecular Weight530.57 g/mol
Exact Mass530.18
IUPAC Name1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
SMILESCOC(CCn1cc(F)c(=S)[nH]c1=O)COP1OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C24H33F2N2O5PS/c1-23(2,3)16-10-17(24(4,5)6)20-15(19(16)26)13-32-34(33-20)31-12-14(30-7)8-9-28-11-18(25)21(35)27-22(28)29/h10-11,14H,8-9,12-13H2,1-7H3,(H,27,29,35)
InChIKeyAGQISOJXFZCVHW-UHFFFAOYSA-N
XLogP6.04
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one with MolForge

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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]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one (CID 156804264) is 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one is COC(CCn1cc(F)c(=S)[nH]c1=O)COP1OCc2c(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]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
The InChIKey is AGQISOJXFZCVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N2O5PS/c1-23(2,3)16-10-17(24(4,5)6)20-15(19(16)26)13-32-34(33-20)31-12-14(30-7)8-9-28-11-18(25)21(35)27-22(28)29/h10-11,14H,8-9,12-13H2,1-7H3,(H,27,29,35).
What are the key properties of 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one has a molecular weight of 530.57 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 156804264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).