[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate

C21H21F3N2O9 — CID 67438186

IUPAC[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate
SMILESO=C(CCO[C@@H]1[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O)OCC(F)(F)F
InChIInChI=1S/C21H21F3N2O9/c22-21(23,24)11-34-15(28)7-9-32-17-16(29)13(10-33-19(30)12-4-2-1-3-5-12)35-18(17)26-8-6-14(27)25-20(26)31/h1-6,8,13,16-18,29H,7,9-11H2,(H,25,27,31)/t13-,16-,17-,18-/m1/s1
InChIKeyHWDGCNJROMZODR-BNEJOLLZSA-N
MW502.40 g/mol
LogP0.53
Rot. Bonds9

About [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate (PubChem CID 67438186) has the molecular formula C21H21F3N2O9 and a molecular weight of 502.40 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate
PubChem CID67438186
Molecular FormulaC21H21F3N2O9
Molecular Weight502.40 g/mol
Exact Mass502.12
IUPAC Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate
SMILESO=C(CCO[C@@H]1[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O)OCC(F)(F)F
InChIInChI=1S/C21H21F3N2O9/c22-21(23,24)11-34-15(28)7-9-32-17-16(29)13(10-33-19(30)12-4-2-1-3-5-12)35-18(17)26-8-6-14(27)25-20(26)31/h1-6,8,13,16-18,29H,7,9-11H2,(H,25,27,31)/t13-,16-,17-,18-/m1/s1
InChIKeyHWDGCNJROMZODR-BNEJOLLZSA-N
XLogP0.53
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(2S,3S,4R,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 98607207
[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 99722138
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 175677161
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate (CID 67438186) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate is O=C(CCO[C@@H]1[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O)OCC(F)(F)F.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate?
The InChIKey is HWDGCNJROMZODR-BNEJOLLZSA-N. The full InChI is InChI=1S/C21H21F3N2O9/c22-21(23,24)11-34-15(28)7-9-32-17-16(29)13(10-33-19(30)12-4-2-1-3-5-12)35-18(17)26-8-6-14(27)25-20(26)31/h1-6,8,13,16-18,29H,7,9-11H2,(H,25,27,31)/t13-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate has a molecular weight of 502.40 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 67438186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).