1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C16H26FN2O6P — CID 90687616

IUPAC1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(CCC1OC(n2cc(C)c(=O)[nH]c2=O)C(F)C1C)OCC
InChIInChI=1S/C16H26FN2O6P/c1-5-23-26(22,24-6-2)8-7-12-11(4)13(17)15(25-12)19-9-10(3)14(20)18-16(19)21/h9,11-13,15H,5-8H2,1-4H3,(H,18,20,21)
InChIKeySXEXLYUSNYSJBM-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.37
Rot. Bonds8

About 1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 90687616) has the molecular formula C16H26FN2O6P and a molecular weight of 392.36 g/mol. Its IUPAC name is 1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID90687616
Molecular FormulaC16H26FN2O6P
Molecular Weight392.36 g/mol
Exact Mass392.15
IUPAC Name1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(CCC1OC(n2cc(C)c(=O)[nH]c2=O)C(F)C1C)OCC
InChIInChI=1S/C16H26FN2O6P/c1-5-23-26(22,24-6-2)8-7-12-11(4)13(17)15(25-12)19-9-10(3)14(20)18-16(19)21/h9,11-13,15H,5-8H2,1-4H3,(H,18,20,21)
InChIKeySXEXLYUSNYSJBM-UHFFFAOYSA-N
XLogP2.37
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.37
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

[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
1-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880807
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 170212829
(2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 174114387
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90704057
[[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 152784244
1-[(2R,4R,5S)-4-(diethoxyphosphorylmethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 3009330
1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[1,1-difluoro-2-[(2R,3R,4R,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]-methylphosphoryl]oxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118055685
1-[(2R,3R,4R,5S)-4-(aminomethyl)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 5273626
(2S)-3-[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-2-methylpropanoic acid
CID 157341453

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 90687616) is 1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCOP(=O)(CCC1OC(n2cc(C)c(=O)[nH]c2=O)C(F)C1C)OCC.
What is the InChIKey of 1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is SXEXLYUSNYSJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN2O6P/c1-5-23-26(22,24-6-2)8-7-12-11(4)13(17)15(25-12)19-9-10(3)14(20)18-16(19)21/h9,11-13,15H,5-8H2,1-4H3,(H,18,20,21).
What are the key properties of 1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 392.36 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 90687616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).