[(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite

C22H20FN3O6 — CID 57230983

IUPAC[(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite
SMILESO=C(c1ccccn1)c1cn([C@@H]2CC(OCc3ccccc3)[C@H](COF)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H20FN3O6/c23-31-13-18-17(30-12-14-6-2-1-3-7-14)10-19(32-18)26-11-15(21(28)25-22(26)29)20(27)16-8-4-5-9-24-16/h1-9,11,17-19H,10,12-13H2,(H,25,28,29)/t17?,18-,19-/m0/s1
InChIKeyBZCOMCWUIYSQND-MNNMKWMVSA-N
MW441.42 g/mol
LogP1.94
Rot. Bonds8

About [(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite

[(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite (PubChem CID 57230983) has the molecular formula C22H20FN3O6 and a molecular weight of 441.42 g/mol. Its IUPAC name is [(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite.

Molecular Properties

Compound Name[(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite
PubChem CID57230983
Molecular FormulaC22H20FN3O6
Molecular Weight441.42 g/mol
Exact Mass441.13
IUPAC Name[(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite
SMILESO=C(c1ccccn1)c1cn([C@@H]2CC(OCc3ccccc3)[C@H](COF)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H20FN3O6/c23-31-13-18-17(30-12-14-6-2-1-3-7-14)10-19(32-18)26-11-15(21(28)25-22(26)29)20(27)16-8-4-5-9-24-16/h1-9,11,17-19H,10,12-13H2,(H,25,28,29)/t17?,18-,19-/m0/s1
InChIKeyBZCOMCWUIYSQND-MNNMKWMVSA-N
XLogP1.94
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[6-(3,5-Dimethylbenzoyl)-5-isopropyl-2,4-dioxo-pyrimidin-1-yl]methyl]-2-pyridyl]methyl acetate
CID 5280043
3'-O-benzyl-2'-deoxy-5-fluoro-5'-O-nicotinoyluridine
CID 13715035
[(2R,3S,5R)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate
CID 13715108
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-2-carboxylate
CID 57002888
[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-2-carboxylate
CID 57158578
dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate
CID 66977830
dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate
CID 66977831
[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate
CID 67771749
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate
CID 67772315
[(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite
CID 67946901
N-[(4-fluorophenyl)methyl]-3-(oxolan-2-yl)pyridine-2-carboxamide
CID 69807308
[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177261076

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite?
The IUPAC name of [(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite (CID 57230983) is [(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite.
What is the SMILES notation for [(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite?
The canonical SMILES for [(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite is O=C(c1ccccn1)c1cn([C@@H]2CC(OCc3ccccc3)[C@H](COF)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite?
The InChIKey is BZCOMCWUIYSQND-MNNMKWMVSA-N. The full InChI is InChI=1S/C22H20FN3O6/c23-31-13-18-17(30-12-14-6-2-1-3-7-14)10-19(32-18)26-11-15(21(28)25-22(26)29)20(27)16-8-4-5-9-24-16/h1-9,11,17-19H,10,12-13H2,(H,25,28,29)/t17?,18-,19-/m0/s1.
What are the key properties of [(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite?
[(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite has a molecular weight of 441.42 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite is sourced from PubChem (CID 57230983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).