[(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C14H17F4N2O8P — CID 14102524

IUPAC[(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(F)OCC(F)(F)F
InChIInChI=1S/C14H17F4N2O8P/c1-7-4-20(13(23)19-12(7)22)11-3-9(27-8(2)21)10(28-11)5-25-29(18,24)26-6-14(15,16)17/h4,9-11H,3,5-6H2,1-2H3,(H,19,22,23)/t9-,10+,11+,29?/m0/s1
InChIKeyMSVMHGYRJSPOJV-WEXAVNANSA-N
MW448.26 g/mol
LogP1.74
Rot. Bonds7

About [(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 14102524) has the molecular formula C14H17F4N2O8P and a molecular weight of 448.26 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID14102524
Molecular FormulaC14H17F4N2O8P
Molecular Weight448.26 g/mol
Exact Mass448.07
IUPAC Name[(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(F)OCC(F)(F)F
InChIInChI=1S/C14H17F4N2O8P/c1-7-4-20(13(23)19-12(7)22)11-3-9(27-8(2)21)10(28-11)5-25-29(18,24)26-6-14(15,16)17/h4,9-11H,3,5-6H2,1-2H3,(H,19,22,23)/t9-,10+,11+,29?/m0/s1
InChIKeyMSVMHGYRJSPOJV-WEXAVNANSA-N
XLogP1.74
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 54606811
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3S,5R)-2-[[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methylsulfanylphenoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 14603451
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 40778149
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 14102524) is [(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(F)OCC(F)(F)F.
What is the InChIKey of [(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is MSVMHGYRJSPOJV-WEXAVNANSA-N. The full InChI is InChI=1S/C14H17F4N2O8P/c1-7-4-20(13(23)19-12(7)22)11-3-9(27-8(2)21)10(28-11)5-25-29(18,24)26-6-14(15,16)17/h4,9-11H,3,5-6H2,1-2H3,(H,19,22,23)/t9-,10+,11+,29?/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 448.26 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 14102524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).