[[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H16FN2O14P3 — CID 90125326

IUPAC[[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC[C@@H]2[C@@H]3O)cc1F
InChIInChI=1S/C11H16FN2O14P3/c12-6-3-14(10(17)13-8(6)16)9-5-1-2-11(26-9,7(5)15)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,5,7,9,15H,1-2,4H2,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t5-,7+,9-,11-/m1/s1
InChIKeyPTUXXEYFZQODMS-UJMAXOFFSA-N
MW512.17 g/mol
LogP-0.94
Rot. Bonds8

About [[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90125326) has the molecular formula C11H16FN2O14P3 and a molecular weight of 512.17 g/mol. Its IUPAC name is [[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90125326
Molecular FormulaC11H16FN2O14P3
Molecular Weight512.17 g/mol
Exact Mass511.98
IUPAC Name[[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC[C@@H]2[C@@H]3O)cc1F
InChIInChI=1S/C11H16FN2O14P3/c12-6-3-14(10(17)13-8(6)16)9-5-1-2-11(26-9,7(5)15)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,5,7,9,15H,1-2,4H2,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t5-,7+,9-,11-/m1/s1
InChIKeyPTUXXEYFZQODMS-UJMAXOFFSA-N
XLogP-0.94
TPSA244.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.17
LogP ≤ 5-0.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
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[[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
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[[(2S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129280932
[(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 159794927
[[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125369
[[(2R,3S,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138473656
[[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90445159
[[(2R,3R,5R)-2-ethynyl-5-(5-fluoro-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449749
[[(3R,4S,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174003592
[[(2R,4S,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453572
[[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 161341459
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90125326) is [[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1[nH]c(=O)n([C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC[C@@H]2[C@@H]3O)cc1F.
What is the InChIKey of [[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is PTUXXEYFZQODMS-UJMAXOFFSA-N. The full InChI is InChI=1S/C11H16FN2O14P3/c12-6-3-14(10(17)13-8(6)16)9-5-1-2-11(26-9,7(5)15)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,5,7,9,15H,1-2,4H2,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t5-,7+,9-,11-/m1/s1.
What are the key properties of [[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 512.17 g/mol, XLogP of -0.94, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90125326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).