[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium

C16H16F2N2O6P+ — CID 168886375

IUPAC[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESCc1cn([C@H]2C[C@H](F)[C@@](F)(CO[P+](=O)Oc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H15F2N2O6P/c1-10-8-20(15(22)19-14(10)21)13-7-12(17)16(18,25-13)9-24-27(23)26-11-5-3-2-4-6-11/h2-6,8,12-13H,7,9H2,1H3/p+1/t12-,13+,16+/m0/s1
InChIKeyZWNLXGQEOPEPSL-WOSRLPQWSA-O
MW401.28 g/mol
LogP2.52
Rot. Bonds6

About [(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium

[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium (PubChem CID 168886375) has the molecular formula C16H16F2N2O6P+ and a molecular weight of 401.28 g/mol. Its IUPAC name is [(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

Compound Name[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium
PubChem CID168886375
Molecular FormulaC16H16F2N2O6P+
Molecular Weight401.28 g/mol
Exact Mass401.07
IUPAC Name[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESCc1cn([C@H]2C[C@H](F)[C@@](F)(CO[P+](=O)Oc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H15F2N2O6P/c1-10-8-20(15(22)19-14(10)21)13-7-12(17)16(18,25-13)9-24-27(23)26-11-5-3-2-4-6-11/h2-6,8,12-13H,7,9H2,1H3/p+1/t12-,13+,16+/m0/s1
InChIKeyZWNLXGQEOPEPSL-WOSRLPQWSA-O
XLogP2.52
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 175896856
1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 168886402
1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 174066446
1-[(2R,5R)-5-ethynyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87175436
[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 168886330
[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174066454
[(2R,3R,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11588761
1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333774
[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123940169
1-[(2R,4S,5R)-5-(benzhydryloxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22877790
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10951948
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881731

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The IUPAC name of [(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium (CID 168886375) is [(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium.
What is the SMILES notation for [(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The canonical SMILES for [(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium is Cc1cn([C@H]2C[C@H](F)[C@@](F)(CO[P+](=O)Oc3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The InChIKey is ZWNLXGQEOPEPSL-WOSRLPQWSA-O. The full InChI is InChI=1S/C16H15F2N2O6P/c1-10-8-20(15(22)19-14(10)21)13-7-12(17)16(18,25-13)9-24-27(23)26-11-5-3-2-4-6-11/h2-6,8,12-13H,7,9H2,1H3/p+1/t12-,13+,16+/m0/s1.
What are the key properties of [(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 401.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 168886375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).