1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane

C16H27F2N2O7P — CID 142962197

IUPAC1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane
SMILESCC.CCOP(=O)(COC1OC(n2ccc(=O)[nH]c2=O)C(F)(F)C1C)OCC
InChIInChI=1S/C14H21F2N2O7P.C2H6/c1-4-23-26(21,24-5-2)8-22-11-9(3)14(15,16)12(25-11)18-7-6-10(19)17-13(18)20;1-2/h6-7,9,11-12H,4-5,8H2,1-3H3,(H,17,19,20);1-2H3
InChIKeyXKOFKPGCSUIDBS-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.93
Rot. Bonds8

About 1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane

1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane (PubChem CID 142962197) has the molecular formula C16H27F2N2O7P and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane.

Molecular Properties

Compound Name1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane
PubChem CID142962197
Molecular FormulaC16H27F2N2O7P
Molecular Weight428.37 g/mol
Exact Mass428.15
IUPAC Name1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane
SMILESCC.CCOP(=O)(COC1OC(n2ccc(=O)[nH]c2=O)C(F)(F)C1C)OCC
InChIInChI=1S/C14H21F2N2O7P.C2H6/c1-4-23-26(21,24-5-2)8-22-11-9(3)14(15,16)12(25-11)18-7-6-10(19)17-13(18)20;1-2/h6-7,9,11-12H,4-5,8H2,1-3H3,(H,17,19,20);1-2H3
InChIKeyXKOFKPGCSUIDBS-UHFFFAOYSA-N
XLogP2.93
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde
CID 118594364
1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 142962163
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790
1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione
CID 58196180
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
[5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate
CID 58971981
1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 163523357
(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carboxylic acid
CID 121325170
1-[(2R,4S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 154999119
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane?
The IUPAC name of 1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane (CID 142962197) is 1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane.
What is the SMILES notation for 1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane?
The canonical SMILES for 1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane is CC.CCOP(=O)(COC1OC(n2ccc(=O)[nH]c2=O)C(F)(F)C1C)OCC.
What is the InChIKey of 1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane?
The InChIKey is XKOFKPGCSUIDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N2O7P.C2H6/c1-4-23-26(21,24-5-2)8-22-11-9(3)14(15,16)12(25-11)18-7-6-10(19)17-13(18)20;1-2/h6-7,9,11-12H,4-5,8H2,1-3H3,(H,17,19,20);1-2H3.
What are the key properties of 1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane?
1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane has a molecular weight of 428.37 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane is sourced from PubChem (CID 142962197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).