[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate

C20H20BrN2O9P — CID 15953912

IUPAC[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1COP1(=O)OCc2ccccc2O1
InChIInChI=1S/C20H20BrN2O9P/c1-12(24)30-16-8-18(23-9-13(6-7-21)19(25)22-20(23)26)31-17(16)11-29-33(27)28-10-14-4-2-3-5-15(14)32-33/h2-7,9,16-18H,8,10-11H2,1H3,(H,22,25,26)/b7-6+/t16-,17+,18+,33?/m0/s1
InChIKeyPRHKUJMNNZZOIW-LCCPYDFQSA-N
MW543.26 g/mol
LogP2.86
Rot. Bonds6

About [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate

[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate (PubChem CID 15953912) has the molecular formula C20H20BrN2O9P and a molecular weight of 543.26 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
PubChem CID15953912
Molecular FormulaC20H20BrN2O9P
Molecular Weight543.26 g/mol
Exact Mass542.01
IUPAC Name[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1COP1(=O)OCc2ccccc2O1
InChIInChI=1S/C20H20BrN2O9P/c1-12(24)30-16-8-18(23-9-13(6-7-21)19(25)22-20(23)26)31-17(16)11-29-33(27)28-10-14-4-2-3-5-15(14)32-33/h2-7,9,16-18H,8,10-11H2,1H3,(H,22,25,26)/b7-6+/t16-,17+,18+,33?/m0/s1
InChIKeyPRHKUJMNNZZOIW-LCCPYDFQSA-N
XLogP2.86
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate (CID 15953912) is [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]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]1COP1(=O)OCc2ccccc2O1.
What is the InChIKey of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?
The InChIKey is PRHKUJMNNZZOIW-LCCPYDFQSA-N. The full InChI is InChI=1S/C20H20BrN2O9P/c1-12(24)30-16-8-18(23-9-13(6-7-21)19(25)22-20(23)26)31-17(16)11-29-33(27)28-10-14-4-2-3-5-15(14)32-33/h2-7,9,16-18H,8,10-11H2,1H3,(H,22,25,26)/b7-6+/t16-,17+,18+,33?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate has a molecular weight of 543.26 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 15953912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).