[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

C16H17FN2O7P+ — CID 134221087

IUPAC[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESC[C@@]1(F)[C@H](O)C(CO[P+](=O)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H16FN2O7P/c1-16(17)13(21)11(9-24-27(23)26-10-5-3-2-4-6-10)25-14(16)19-8-7-12(20)18-15(19)22/h2-8,11,13-14,21H,9H2,1H3/p+1/t11?,13-,14-,16-/m1/s1
InChIKeyMLBGDRAIPLGFIV-IIIYTMRASA-O
MW399.29 g/mol
LogP1.28
Rot. Bonds6

About [(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (PubChem CID 134221087) has the molecular formula C16H17FN2O7P+ and a molecular weight of 399.29 g/mol. Its IUPAC name is [(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

Compound Name[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
PubChem CID134221087
Molecular FormulaC16H17FN2O7P+
Molecular Weight399.29 g/mol
Exact Mass399.08
IUPAC Name[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESC[C@@]1(F)[C@H](O)C(CO[P+](=O)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H16FN2O7P/c1-16(17)13(21)11(9-24-27(23)26-10-5-3-2-4-6-10)25-14(16)19-8-7-12(20)18-15(19)22/h2-8,11,13-14,21H,9H2,1H3/p+1/t11?,13-,14-,16-/m1/s1
InChIKeyMLBGDRAIPLGFIV-IIIYTMRASA-O
XLogP1.28
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 51.28
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

[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123991489
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium
CID 87402027
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
CID 144807349
2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 121404652
[[1-(1,3-difluoropropan-2-yloxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 87402219
[[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 87401423
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
[5-[(2,4-dioxopyrimidin-1-yl)methyl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-hydroxyphenoxy)-oxophosphanium
CID 147116304
bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 160876505
[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123940169
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(4-fluorophenoxy)-(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium
CID 87402330

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The IUPAC name of [(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (CID 134221087) is [(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.
What is the SMILES notation for [(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The canonical SMILES for [(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is C[C@@]1(F)[C@H](O)C(CO[P+](=O)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The InChIKey is MLBGDRAIPLGFIV-IIIYTMRASA-O. The full InChI is InChI=1S/C16H16FN2O7P/c1-16(17)13(21)11(9-24-27(23)26-10-5-3-2-4-6-10)25-14(16)19-8-7-12(20)18-15(19)22/h2-8,11,13-14,21H,9H2,1H3/p+1/t11?,13-,14-,16-/m1/s1.
What are the key properties of [(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 399.29 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 134221087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).