[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate

C12H14BrClN2O6S — CID 87478437

IUPAC[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1CCl
InChIInChI=1S/C12H14BrClN2O6S/c1-23(19,20)22-8-4-10(21-9(8)5-14)16-6-7(2-3-13)11(17)15-12(16)18/h2-3,6,8-10H,4-5H2,1H3,(H,15,17,18)/b3-2+/t8?,9-,10-/m0/s1
InChIKeyXRQXLCAMASGKMZ-UHKYEMIKSA-N
MW429.68 g/mol
LogP0.77
Rot. Bonds5

About [(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate

[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate (PubChem CID 87478437) has the molecular formula C12H14BrClN2O6S and a molecular weight of 429.68 g/mol. Its IUPAC name is [(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
PubChem CID87478437
Molecular FormulaC12H14BrClN2O6S
Molecular Weight429.68 g/mol
Exact Mass427.94
IUPAC Name[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1CCl
InChIInChI=1S/C12H14BrClN2O6S/c1-23(19,20)22-8-4-10(21-9(8)5-14)16-6-7(2-3-13)11(17)15-12(16)18/h2-3,6,8-10H,4-5H2,1H3,(H,15,17,18)/b3-2+/t8?,9-,10-/m0/s1
InChIKeyXRQXLCAMASGKMZ-UHKYEMIKSA-N
XLogP0.77
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.68
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate
CID 173088784
5-[(E)-2-bromoethenyl]-1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157930
[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 58834055
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(ethoxymethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 88725861
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 87477038
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[4-fluoro-5-(fluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24963746
[(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate
CID 54153321
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-5-[(2-chloro-1-ethoxyethoxy)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 88726970
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxolan-2-yl]methyl ethyl carbonate
CID 87478263

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate (CID 87478437) is [(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate is CS(=O)(=O)OC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1CCl.
What is the InChIKey of [(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate?
The InChIKey is XRQXLCAMASGKMZ-UHKYEMIKSA-N. The full InChI is InChI=1S/C12H14BrClN2O6S/c1-23(19,20)22-8-4-10(21-9(8)5-14)16-6-7(2-3-13)11(17)15-12(16)18/h2-3,6,8-10H,4-5H2,1H3,(H,15,17,18)/b3-2+/t8?,9-,10-/m0/s1.
What are the key properties of [(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate?
[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate has a molecular weight of 429.68 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 87478437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).