[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium

C17H15FN2O8P+ — CID 123940169

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESC#CC1(O)C(n2ccc(=O)[nH]c2=O)OC(F)(CO[P+](=O)Oc2ccccc2)C1O
InChIInChI=1S/C17H14FN2O8P/c1-2-16(24)13(22)17(18,10-26-29(25)28-11-6-4-3-5-7-11)27-14(16)20-9-8-12(21)19-15(20)23/h1,3-9,13-14,22,24H,10H2/p+1
InChIKeyLLXAKVBBZBEQFD-UHFFFAOYSA-O
MW425.29 g/mol
LogP0.21
Rot. Bonds6

About [5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium

[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium (PubChem CID 123940169) has the molecular formula C17H15FN2O8P+ and a molecular weight of 425.29 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
PubChem CID123940169
Molecular FormulaC17H15FN2O8P+
Molecular Weight425.29 g/mol
Exact Mass425.05
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESC#CC1(O)C(n2ccc(=O)[nH]c2=O)OC(F)(CO[P+](=O)Oc2ccccc2)C1O
InChIInChI=1S/C17H14FN2O8P/c1-2-16(24)13(22)17(18,10-26-29(25)28-11-6-4-3-5-7-11)27-14(16)20-9-8-12(21)19-15(20)23/h1,3-9,13-14,22,24H,10H2/p+1
InChIKeyLLXAKVBBZBEQFD-UHFFFAOYSA-O
XLogP0.21
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 134221087
1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126512692
[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 126554515
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123991489
[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 118596044
1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 90251544
[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
CID 137381044
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-oxophosphanium
CID 159846945
propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate
CID 163903654
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90254332
1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione
CID 123843202
[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 168886375

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium (CID 123940169) is [5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium is C#CC1(O)C(n2ccc(=O)[nH]c2=O)OC(F)(CO[P+](=O)Oc2ccccc2)C1O.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The InChIKey is LLXAKVBBZBEQFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14FN2O8P/c1-2-16(24)13(22)17(18,10-26-29(25)28-11-6-4-3-5-7-11)27-14(16)20-9-8-12(21)19-15(20)23/h1,3-9,13-14,22,24H,10H2/p+1.
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 425.29 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 123940169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).