1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione

C12H14F2IN2O6P — CID 58196180

IUPAC1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione
SMILESCCOP(C)(=O)COC1=C(I)C(F)(F)C(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C12H14F2IN2O6P/c1-3-22-24(2,20)6-21-9-8(15)12(13,14)10(23-9)17-5-4-7(18)16-11(17)19/h4-5,10H,3,6H2,1-2H3,(H,16,18,19)
InChIKeyUKKBGGDXGRECBN-UHFFFAOYSA-N
MW478.13 g/mol
LogP2.22
Rot. Bonds6

About 1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione

1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione (PubChem CID 58196180) has the molecular formula C12H14F2IN2O6P and a molecular weight of 478.13 g/mol. Its IUPAC name is 1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione
PubChem CID58196180
Molecular FormulaC12H14F2IN2O6P
Molecular Weight478.13 g/mol
Exact Mass477.96
IUPAC Name1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione
SMILESCCOP(C)(=O)COC1=C(I)C(F)(F)C(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C12H14F2IN2O6P/c1-3-22-24(2,20)6-21-9-8(15)12(13,14)10(23-9)17-5-4-7(18)16-11(17)19/h4-5,10H,3,6H2,1-2H3,(H,16,18,19)
InChIKeyUKKBGGDXGRECBN-UHFFFAOYSA-N
XLogP2.22
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.13
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane
CID 142962197
[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 137453953
[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 123669357
[(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate
CID 154003416
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
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate
CID 137453942
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
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
[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 123143018
[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 126723576

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione (CID 58196180) is 1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione is CCOP(C)(=O)COC1=C(I)C(F)(F)C(n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione?
The InChIKey is UKKBGGDXGRECBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2IN2O6P/c1-3-22-24(2,20)6-21-9-8(15)12(13,14)10(23-9)17-5-4-7(18)16-11(17)19/h4-5,10H,3,6H2,1-2H3,(H,16,18,19).
What are the key properties of 1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione?
1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione has a molecular weight of 478.13 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[ethoxy(methyl)phosphoryl]methoxy]-3,3-difluoro-4-iodo-2H-furan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 58196180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).