1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C13H19F2N2O7P — CID 142962163

IUPAC1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCOP(COC1OC(n2ccc(=O)[nH]c2=O)C(F)(F)C1O)OCC
InChIInChI=1S/C13H19F2N2O7P/c1-3-22-25(23-4-2)7-21-10-9(19)13(14,15)11(24-10)17-6-5-8(18)16-12(17)20/h5-6,9-11,19H,3-4,7H2,1-2H3,(H,16,18,20)
InChIKeyDSINYCBQIBGWNJ-UHFFFAOYSA-N
MW384.27 g/mol
LogP0.75
Rot. Bonds8

About 1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 142962163) has the molecular formula C13H19F2N2O7P and a molecular weight of 384.27 g/mol. Its IUPAC name is 1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID142962163
Molecular FormulaC13H19F2N2O7P
Molecular Weight384.27 g/mol
Exact Mass384.09
IUPAC Name1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCOP(COC1OC(n2ccc(=O)[nH]c2=O)C(F)(F)C1O)OCC
InChIInChI=1S/C13H19F2N2O7P/c1-3-22-25(23-4-2)7-21-10-9(19)13(14,15)11(24-10)17-6-5-8(18)16-12(17)20/h5-6,9-11,19H,3-4,7H2,1-2H3,(H,16,18,20)
InChIKeyDSINYCBQIBGWNJ-UHFFFAOYSA-N
XLogP0.75
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane
CID 142962197
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732
(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde
CID 118594364
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 122573474
1-[(2R,3R,4S,5S)-5-ethyl-5-fluoro-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 163548006

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 142962163) is 1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is CCOP(COC1OC(n2ccc(=O)[nH]c2=O)C(F)(F)C1O)OCC.
What is the InChIKey of 1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is DSINYCBQIBGWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N2O7P/c1-3-22-25(23-4-2)7-21-10-9(19)13(14,15)11(24-10)17-6-5-8(18)16-12(17)20/h5-6,9-11,19H,3-4,7H2,1-2H3,(H,16,18,20).
What are the key properties of 1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 384.27 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethoxyphosphanylmethoxy)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 142962163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).