[3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate

C22H26FN3O9 — CID 177261108

IUPAC[3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
SMILESCCC(CC)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H26FN3O9/c1-3-13(4-2)19(30)33-11-22(23)17(29)16(28)18(35-22)25-9-7-15(27)26(21(25)32)12-34-20(31)14-6-5-8-24-10-14/h5-10,13,16-18,28-29H,3-4,11-12H2,1-2H3/t16-,17+,18-,22-/m1/s1
InChIKeyHJIXHEQHTRSMLL-WYADAEROSA-N
MW495.46 g/mol
LogP0.12
Rot. Bonds9

About [3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate

[3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (PubChem CID 177261108) has the molecular formula C22H26FN3O9 and a molecular weight of 495.46 g/mol. Its IUPAC name is [3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
PubChem CID177261108
Molecular FormulaC22H26FN3O9
Molecular Weight495.46 g/mol
Exact Mass495.17
IUPAC Name[3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
SMILESCCC(CC)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H26FN3O9/c1-3-13(4-2)19(30)33-11-22(23)17(29)16(28)18(35-22)25-9-7-15(27)26(21(25)32)12-34-20(31)14-6-5-8-24-10-14/h5-10,13,16-18,28-29H,3-4,11-12H2,1-2H3/t16-,17+,18-,22-/m1/s1
InChIKeyHJIXHEQHTRSMLL-WYADAEROSA-N
XLogP0.12
TPSA159.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (CID 177261108) is [3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is CCC(CC)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The InChIKey is HJIXHEQHTRSMLL-WYADAEROSA-N. The full InChI is InChI=1S/C22H26FN3O9/c1-3-13(4-2)19(30)33-11-22(23)17(29)16(28)18(35-22)25-9-7-15(27)26(21(25)32)12-34-20(31)14-6-5-8-24-10-14/h5-10,13,16-18,28-29H,3-4,11-12H2,1-2H3/t16-,17+,18-,22-/m1/s1.
What are the key properties of [3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
[3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate has a molecular weight of 495.46 g/mol, XLogP of 0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 177261108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).