[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C23H26N2O6S — CID 123879711

IUPAC[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESC#CC1(COC(=O)c2ccccc2)OC(n2cc(C)c(=O)[nH]c2=O)CC1S(=O)C(C)(C)C
InChIInChI=1S/C23H26N2O6S/c1-6-23(14-30-20(27)16-10-8-7-9-11-16)17(32(29)22(3,4)5)12-18(31-23)25-13-15(2)19(26)24-21(25)28/h1,7-11,13,17-18H,12,14H2,2-5H3,(H,24,26,28)
InChIKeyRHVZPMCUCGRZLR-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.91
Rot. Bonds5

About [3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 123879711) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is [3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID123879711
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESC#CC1(COC(=O)c2ccccc2)OC(n2cc(C)c(=O)[nH]c2=O)CC1S(=O)C(C)(C)C
InChIInChI=1S/C23H26N2O6S/c1-6-23(14-30-20(27)16-10-8-7-9-11-16)17(32(29)22(3,4)5)12-18(31-23)25-13-15(2)19(26)24-21(25)28/h1,7-11,13,17-18H,12,14H2,2-5H3,(H,24,26,28)
InChIKeyRHVZPMCUCGRZLR-UHFFFAOYSA-N
XLogP1.91
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11588761
[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11670287
1-[(2R,5R)-5-ethynyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87175436
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 102093405
1-[(2S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16719922
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096
[5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl 4-phenylbenzoate
CID 123191528
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate
CID 24769854
1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134973112
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333774

Frequently Asked Questions

What is the IUPAC name of [3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 123879711) is [3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is C#CC1(COC(=O)c2ccccc2)OC(n2cc(C)c(=O)[nH]c2=O)CC1S(=O)C(C)(C)C.
What is the InChIKey of [3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is RHVZPMCUCGRZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-6-23(14-30-20(27)16-10-8-7-9-11-16)17(32(29)22(3,4)5)12-18(31-23)25-13-15(2)19(26)24-21(25)28/h1,7-11,13,17-18H,12,14H2,2-5H3,(H,24,26,28).
What are the key properties of [3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 458.54 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 123879711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).