[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate

C12H14BrClN2O8S — CID 118413055

IUPAC[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1O[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C(O)C1OCl
InChIInChI=1S/C12H14BrClN2O8S/c1-25(20,21)22-5-7-9(24-14)8(17)11(23-7)16-4-6(2-3-13)10(18)15-12(16)19/h2-4,7-9,11,17H,5H2,1H3,(H,15,18,19)/b3-2+/t7-,8?,9?,11-/m0/s1
InChIKeyDFIOPOTUEZPWAH-OSJCJLCNSA-N
MW461.67 g/mol
LogP-0.32
Rot. Bonds6

About [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate

[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate (PubChem CID 118413055) has the molecular formula C12H14BrClN2O8S and a molecular weight of 461.67 g/mol. Its IUPAC name is [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate
PubChem CID118413055
Molecular FormulaC12H14BrClN2O8S
Molecular Weight461.67 g/mol
Exact Mass459.93
IUPAC Name[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1O[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C(O)C1OCl
InChIInChI=1S/C12H14BrClN2O8S/c1-25(20,21)22-5-7-9(24-14)8(17)11(23-7)16-4-6(2-3-13)10(18)15-12(16)19/h2-4,7-9,11,17H,5H2,1H3,(H,15,18,19)/b3-2+/t7-,8?,9?,11-/m0/s1
InChIKeyDFIOPOTUEZPWAH-OSJCJLCNSA-N
XLogP-0.32
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate 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

[(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate
CID 173088784
5-[(Z)-2-bromoethenyl]-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175129818
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
5-(2-bromoethenyl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 500919
5-[(E)-2-bromoethenyl]-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20842441
1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 5274689
[(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,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 22855709
5-[(E)-2-chloroethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6441877
1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione
CID 87409544
1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidine-2,4-dione
CID 91177606
[(2R,3R,4R,5R)-2-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] decanoate
CID 6476768

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate (CID 118413055) is [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1O[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C(O)C1OCl.
What is the InChIKey of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate?
The InChIKey is DFIOPOTUEZPWAH-OSJCJLCNSA-N. The full InChI is InChI=1S/C12H14BrClN2O8S/c1-25(20,21)22-5-7-9(24-14)8(17)11(23-7)16-4-6(2-3-13)10(18)15-12(16)19/h2-4,7-9,11,17H,5H2,1H3,(H,15,18,19)/b3-2+/t7-,8?,9?,11-/m0/s1.
What are the key properties of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate?
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate has a molecular weight of 461.67 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 118413055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).