[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate

C13H14BrFN2O6 — CID 86645134

IUPAC[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1C(O)F
InChIInChI=1S/C13H14BrFN2O6/c1-6(18)22-8-4-9(23-10(8)11(15)19)17-5-7(2-3-14)12(20)16-13(17)21/h2-3,5,8-11,19H,4H2,1H3,(H,16,20,21)/b3-2+/t8-,9+,10-,11?/m0/s1
InChIKeyGYOBRAOYFJFSOK-VBUFYKFKSA-N
MW393.17 g/mol
LogP0.41
Rot. Bonds4

About [(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate

[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate (PubChem CID 86645134) has the molecular formula C13H14BrFN2O6 and a molecular weight of 393.17 g/mol. Its IUPAC name is [(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate
PubChem CID86645134
Molecular FormulaC13H14BrFN2O6
Molecular Weight393.17 g/mol
Exact Mass392.00
IUPAC Name[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1C(O)F
InChIInChI=1S/C13H14BrFN2O6/c1-6(18)22-8-4-9(23-10(8)11(15)19)17-5-7(2-3-14)12(20)16-13(17)21/h2-3,5,8-11,19H,4H2,1H3,(H,16,20,21)/b3-2+/t8-,9+,10-,11?/m0/s1
InChIKeyGYOBRAOYFJFSOK-VBUFYKFKSA-N
XLogP0.41
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.17
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate 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-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 173088850
5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 173430494
[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate
CID 162744337
[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244
1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 88725647
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(E)-2-bromoethenyl]-1-[4-fluoro-5-(fluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24963746
[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
CID 87478437
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(ethoxymethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 88725861
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 173430672

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate (CID 86645134) is [(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1C(O)F.
What is the InChIKey of [(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate?
The InChIKey is GYOBRAOYFJFSOK-VBUFYKFKSA-N. The full InChI is InChI=1S/C13H14BrFN2O6/c1-6(18)22-8-4-9(23-10(8)11(15)19)17-5-7(2-3-14)12(20)16-13(17)21/h2-3,5,8-11,19H,4H2,1H3,(H,16,20,21)/b3-2+/t8-,9+,10-,11?/m0/s1.
What are the key properties of [(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate?
[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate has a molecular weight of 393.17 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate is sourced from PubChem (CID 86645134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).