ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid

C12H16FN2O6P — CID 5274137

IUPACethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
SMILESC=CP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F
InChIInChI=1S/C12H16FN2O6P/c1-3-22(18,19)20-6-9-8(13)4-10(21-9)15-5-7(2)11(16)14-12(15)17/h3,5,8-10H,1,4,6H2,2H3,(H,18,19)(H,14,16,17)/t8-,9+,10+/m0/s1
InChIKeyTZBJIJPCMYZSHO-IVZWLZJFSA-N
MW334.24 g/mol
LogP0.82
Rot. Bonds5

About ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid

ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid (PubChem CID 5274137) has the molecular formula C12H16FN2O6P and a molecular weight of 334.24 g/mol. Its IUPAC name is ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid.

Molecular Properties

Compound Nameethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
PubChem CID5274137
Molecular FormulaC12H16FN2O6P
Molecular Weight334.24 g/mol
Exact Mass334.07
IUPAC Nameethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
SMILESC=CP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F
InChIInChI=1S/C12H16FN2O6P/c1-3-22(18,19)20-6-9-8(13)4-10(21-9)15-5-7(2)11(16)14-12(15)17/h3,5,8-10H,1,4,6H2,2H3,(H,18,19)(H,14,16,17)/t8-,9+,10+/m0/s1
InChIKeyTZBJIJPCMYZSHO-IVZWLZJFSA-N
XLogP0.82
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57496821
[(2R,3S,5R)-5-[2,4-dioxo-5-(trideuteriomethyl)pyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl dihydrogen phosphate
CID 71315470
[(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-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate
CID 14828088
[(2R,3R,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 46936617
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 122419534
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-iminocarbamate
CID 70791160

Frequently Asked Questions

What is the IUPAC name of ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid?
The IUPAC name of ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid (CID 5274137) is ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid.
What is the SMILES notation for ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid?
The canonical SMILES for ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid is C=CP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F.
What is the InChIKey of ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid?
The InChIKey is TZBJIJPCMYZSHO-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H16FN2O6P/c1-3-22(18,19)20-6-9-8(13)4-10(21-9)15-5-7(2)11(16)14-12(15)17/h3,5,8-10H,1,4,6H2,2H3,(H,18,19)(H,14,16,17)/t8-,9+,10+/m0/s1.
What are the key properties of ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid?
ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid has a molecular weight of 334.24 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 5274137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).