1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione

C15H23F2N2O5PS — CID 15374601

IUPAC1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(OCC)C(F)(F)CC1CCC(n2cc(C)c(=O)[nH]c2=O)S1
InChIInChI=1S/C15H23F2N2O5PS/c1-4-23-25(22,24-5-2)15(16,17)8-11-6-7-12(26-11)19-9-10(3)13(20)18-14(19)21/h9,11-12H,4-8H2,1-3H3,(H,18,20,21)
InChIKeyVEGYIFILXBUDRV-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.49
Rot. Bonds8

About 1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 15374601) has the molecular formula C15H23F2N2O5PS and a molecular weight of 412.40 g/mol. Its IUPAC name is 1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID15374601
Molecular FormulaC15H23F2N2O5PS
Molecular Weight412.40 g/mol
Exact Mass412.10
IUPAC Name1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(OCC)C(F)(F)CC1CCC(n2cc(C)c(=O)[nH]c2=O)S1
InChIInChI=1S/C15H23F2N2O5PS/c1-4-23-25(22,24-5-2)15(16,17)8-11-6-7-12(26-11)19-9-10(3)13(20)18-14(19)21/h9,11-12H,4-8H2,1-3H3,(H,18,20,21)
InChIKeyVEGYIFILXBUDRV-UHFFFAOYSA-N
XLogP3.49
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880807
diethyl [(3R,5S)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]methyl phosphate
CID 11199760
1-[(2R,5S)-5-[(2R)-1-diethoxyphosphorylpropan-2-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880803
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90704057
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140914096
[(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid
CID 10687989
1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90371282
1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90687616
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 15374601) is 1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione is CCOP(=O)(OCC)C(F)(F)CC1CCC(n2cc(C)c(=O)[nH]c2=O)S1.
What is the InChIKey of 1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is VEGYIFILXBUDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N2O5PS/c1-4-23-25(22,24-5-2)15(16,17)8-11-6-7-12(26-11)19-9-10(3)13(20)18-14(19)21/h9,11-12H,4-8H2,1-3H3,(H,18,20,21).
What are the key properties of 1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 412.40 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 15374601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).