[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate

C22H20FN3O6 — CID 67772315

IUPAC[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OCc1ccccc1)c1cccnc1
InChIInChI=1S/C22H20FN3O6/c23-16-11-26(22(29)25-20(16)27)19-9-17(30-12-14-5-2-1-3-6-14)18(32-19)13-31-21(28)15-7-4-8-24-10-15/h1-8,10-11,17-19H,9,12-13H2,(H,25,27,29)/t17?,18-,19-/m0/s1
InChIKeyUGHWBANREPNLFO-MNNMKWMVSA-N
MW441.42 g/mol
LogP1.80
Rot. Bonds7

About [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate

[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 67772315) has the molecular formula C22H20FN3O6 and a molecular weight of 441.42 g/mol. Its IUPAC name is [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate
PubChem CID67772315
Molecular FormulaC22H20FN3O6
Molecular Weight441.42 g/mol
Exact Mass441.13
IUPAC Name[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OCc1ccccc1)c1cccnc1
InChIInChI=1S/C22H20FN3O6/c23-16-11-26(22(29)25-20(16)27)19-9-17(30-12-14-5-2-1-3-6-14)18(32-19)13-31-21(28)15-7-4-8-24-10-15/h1-8,10-11,17-19H,9,12-13H2,(H,25,27,29)/t17?,18-,19-/m0/s1
InChIKeyUGHWBANREPNLFO-MNNMKWMVSA-N
XLogP1.80
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate with MolForge

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Related Compounds

Isosorbide-2-benzylcarbamate-5-nicotinate
CID 25129142
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 175670819
fl5Ura-dRibf-nicotinoyl
CID 127028854
[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-methylpyridin-1-ium-3-yl) phosphate
CID 145980564
[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl] phosphate
CID 145987136
[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-decylpyridin-1-ium-3-yl) phosphate
CID 145991854
[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-benzylpyridin-1-ium-3-yl) phosphate
CID 145992339
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(pyridin-3-yloxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 145993518
bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate
CID 127028884
AZT Nicotinate
CID 451382
AZT-DHP (*Quaternary salt*)
CID 451381
[3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177260970

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate (CID 67772315) is [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate is O=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OCc1ccccc1)c1cccnc1.
What is the InChIKey of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is UGHWBANREPNLFO-MNNMKWMVSA-N. The full InChI is InChI=1S/C22H20FN3O6/c23-16-11-26(22(29)25-20(16)27)19-9-17(30-12-14-5-2-1-3-6-14)18(32-19)13-31-21(28)15-7-4-8-24-10-15/h1-8,10-11,17-19H,9,12-13H2,(H,25,27,29)/t17?,18-,19-/m0/s1.
What are the key properties of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate?
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 441.42 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 67772315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).