[3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate

C21H30N2O7Si — CID 22451313

IUPAC[3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate
SMILESCC[Si](C#CC1(COC(C)=O)OC(n2ccc(=O)[nH]c2=O)CC1OC(C)=O)(CC)CC
InChIInChI=1S/C21H30N2O7Si/c1-6-31(7-2,8-3)12-10-21(14-28-15(4)24)17(29-16(5)25)13-19(30-21)23-11-9-18(26)22-20(23)27/h9,11,17,19H,6-8,13-14H2,1-5H3,(H,22,26,27)
InChIKeyBZECBGMWCDEPCC-UHFFFAOYSA-N
MW450.56 g/mol
LogP1.74
Rot. Bonds7

About [3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate

[3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate (PubChem CID 22451313) has the molecular formula C21H30N2O7Si and a molecular weight of 450.56 g/mol. Its IUPAC name is [3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate
PubChem CID22451313
Molecular FormulaC21H30N2O7Si
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Name[3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate
SMILESCC[Si](C#CC1(COC(C)=O)OC(n2ccc(=O)[nH]c2=O)CC1OC(C)=O)(CC)CC
InChIInChI=1S/C21H30N2O7Si/c1-6-31(7-2,8-3)12-10-21(14-28-15(4)24)17(29-16(5)25)13-19(30-21)23-11-9-18(26)22-20(23)27/h9,11,17,19H,6-8,13-14H2,1-5H3,(H,22,26,27)
InChIKeyBZECBGMWCDEPCC-UHFFFAOYSA-N
XLogP1.74
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67875666
[(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate
CID 10578731
1-[(2R,4S)-5,5-bis(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 169068397
[(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate
CID 91168214
[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate
CID 87400907
[(2R,3S,4S)-3,4-diacetyloxy-2-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 71101441
[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123607288
1-[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57148783
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3S,5R)-3-acetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)oxolan-2-yl]methyl acetate
CID 138526683
1-[(2R,4S)-5,5-diethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 170212798

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate (CID 22451313) is [3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate is CC[Si](C#CC1(COC(C)=O)OC(n2ccc(=O)[nH]c2=O)CC1OC(C)=O)(CC)CC.
What is the InChIKey of [3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate?
The InChIKey is BZECBGMWCDEPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7Si/c1-6-31(7-2,8-3)12-10-21(14-28-15(4)24)17(29-16(5)25)13-19(30-21)23-11-9-18(26)22-20(23)27/h9,11,17,19H,6-8,13-14H2,1-5H3,(H,22,26,27).
What are the key properties of [3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate?
[3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate has a molecular weight of 450.56 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 22451313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).