5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

C14H23BrN2O3SSi — CID 140541226

IUPAC5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESC[Si](C)(C)CC[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=S)O[C@@H]1CO
InChIInChI=1S/C14H23BrN2O3SSi/c1-22(2,3)5-4-9-6-12(20-11(9)8-18)17-7-10(15)13(19)16-14(17)21/h7,9,11-12,18H,4-6,8H2,1-3H3,(H,16,19,21)/t9-,11+,12+/m0/s1
InChIKeyHFSYQIZRLYWMLE-MVWJERBFSA-N
MW407.41 g/mol
LogP3.29
Rot. Bonds5

About 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 140541226) has the molecular formula C14H23BrN2O3SSi and a molecular weight of 407.41 g/mol. Its IUPAC name is 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID140541226
Molecular FormulaC14H23BrN2O3SSi
Molecular Weight407.41 g/mol
Exact Mass406.04
IUPAC Name5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESC[Si](C)(C)CC[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=S)O[C@@H]1CO
InChIInChI=1S/C14H23BrN2O3SSi/c1-22(2,3)5-4-9-6-12(20-11(9)8-18)17-7-10(15)13(19)16-14(17)21/h7,9,11-12,18H,4-6,8H2,1-3H3,(H,16,19,21)/t9-,11+,12+/m0/s1
InChIKeyHFSYQIZRLYWMLE-MVWJERBFSA-N
XLogP3.29
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 159394633
5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 57050849
5-bromo-1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 89322221
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 57023339
1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 121487278
[2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid
CID 21149031
[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139186922
[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
CID 14859434
1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 21148983
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate
CID 14775355
2-bromo-N-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 3065134

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 140541226) is 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is C[Si](C)(C)CC[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=S)O[C@@H]1CO.
What is the InChIKey of 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HFSYQIZRLYWMLE-MVWJERBFSA-N. The full InChI is InChI=1S/C14H23BrN2O3SSi/c1-22(2,3)5-4-9-6-12(20-11(9)8-18)17-7-10(15)13(19)16-14(17)21/h7,9,11-12,18H,4-6,8H2,1-3H3,(H,16,19,21)/t9-,11+,12+/m0/s1.
What are the key properties of 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 407.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 140541226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).