[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate

C20H23FN2O6 — CID 127027931

IUPAC[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)cc1
InChIInChI=1S/C20H23FN2O6/c1-20(2,3)12-6-4-11(5-7-12)18(26)29-14-8-16(28-15(14)10-24)23-9-13(21)17(25)22-19(23)27/h4-7,9,14-16,24H,8,10H2,1-3H3,(H,22,25,27)/t14-,15+,16+/m0/s1
InChIKeyMYGBVGRQGYOQBF-ARFHVFGLSA-N
MW406.41 g/mol
LogP1.48
Rot. Bonds4

About [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate (PubChem CID 127027931) has the molecular formula C20H23FN2O6 and a molecular weight of 406.41 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate
PubChem CID127027931
Molecular FormulaC20H23FN2O6
Molecular Weight406.41 g/mol
Exact Mass406.15
IUPAC Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)cc1
InChIInChI=1S/C20H23FN2O6/c1-20(2,3)12-6-4-11(5-7-12)18(26)29-14-8-16(28-15(14)10-24)23-9-13(21)17(25)22-19(23)27/h4-7,9,14-16,24H,8,10H2,1-3H3,(H,22,25,27)/t14-,15+,16+/m0/s1
InChIKeyMYGBVGRQGYOQBF-ARFHVFGLSA-N
XLogP1.48
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate (CID 127027931) is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate?
The InChIKey is MYGBVGRQGYOQBF-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H23FN2O6/c1-20(2,3)12-6-4-11(5-7-12)18(26)29-14-8-16(28-15(14)10-24)23-9-13(21)17(25)22-19(23)27/h4-7,9,14-16,24H,8,10H2,1-3H3,(H,22,25,27)/t14-,15+,16+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate?
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate has a molecular weight of 406.41 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 127027931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).