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

C23H33BrN2O7Si — CID 10578731

IUPAC[(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate
SMILESCCc1cn([C@@H]2O[C@](C#C[Si](CC)(CC)CC)(COC(C)=O)[C@@H](OC(C)=O)[C@H]2Br)c(=O)[nH]c1=O
InChIInChI=1S/C23H33BrN2O7Si/c1-7-17-13-26(22(30)25-20(17)29)21-18(24)19(32-16(6)28)23(33-21,14-31-15(5)27)11-12-34(8-2,9-3)10-4/h13,18-19,21H,7-10,14H2,1-6H3,(H,25,29,30)/t18-,19+,21-,23-/m1/s1
InChIKeyUPHIVLLSTCVKEW-MHXAIHSWSA-N
MW557.51 g/mol
LogP2.68
Rot. Bonds8

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

[(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate (PubChem CID 10578731) has the molecular formula C23H33BrN2O7Si and a molecular weight of 557.51 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate
PubChem CID10578731
Molecular FormulaC23H33BrN2O7Si
Molecular Weight557.51 g/mol
Exact Mass556.12
IUPAC Name[(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate
SMILESCCc1cn([C@@H]2O[C@](C#C[Si](CC)(CC)CC)(COC(C)=O)[C@@H](OC(C)=O)[C@H]2Br)c(=O)[nH]c1=O
InChIInChI=1S/C23H33BrN2O7Si/c1-7-17-13-26(22(30)25-20(17)29)21-18(24)19(32-16(6)28)23(33-21,14-31-15(5)27)11-12-34(8-2,9-3)10-4/h13,18-19,21H,7-10,14H2,1-6H3,(H,25,29,30)/t18-,19+,21-,23-/m1/s1
InChIKeyUPHIVLLSTCVKEW-MHXAIHSWSA-N
XLogP2.68
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate
CID 22451313
[(2S,4R,5R)-4-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461363
5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10676307
[(1R,2S,4R)-2-acetyloxy-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methyl acetate
CID 10991361
1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 67463464
[(2R,3R,5S)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67459679
[(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 141235804
[(2R,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(2-trimethylsilylethynyl)-2H-furan-5-yl]methyl acetate
CID 56595335
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(4S,5R)-2-(acetyloxymethyl)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 170391685
[(2R,3R,5R)-2-(1-acetyloxyethyl)-5-[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]-4,4-difluorooxolan-3-yl] acetate;1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 160617465
[1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methyl acetate
CID 154009588

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate is CCc1cn([C@@H]2O[C@](C#C[Si](CC)(CC)CC)(COC(C)=O)[C@@H](OC(C)=O)[C@H]2Br)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate?
The InChIKey is UPHIVLLSTCVKEW-MHXAIHSWSA-N. The full InChI is InChI=1S/C23H33BrN2O7Si/c1-7-17-13-26(22(30)25-20(17)29)21-18(24)19(32-16(6)28)23(33-21,14-31-15(5)27)11-12-34(8-2,9-3)10-4/h13,18-19,21H,7-10,14H2,1-6H3,(H,25,29,30)/t18-,19+,21-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate has a molecular weight of 557.51 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-acetyloxy-4-bromo-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10578731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).