[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate

C18H15BrCl2N2O6 — CID 88740304

IUPAC[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate
SMILESO=C(OC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1CO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15BrCl2N2O6/c19-4-3-10-7-23(18(27)22-16(10)25)15-6-13(14(8-24)28-15)29-17(26)9-1-2-11(20)12(21)5-9/h1-5,7,13-15,24H,6,8H2,(H,22,25,27)/b4-3+/t13?,14-,15-/m0/s1
InChIKeyDBTCPYZWGCXGHG-QTRWLDKGSA-N
MW506.14 g/mol
LogP2.71
Rot. Bonds5

About [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate

[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate (PubChem CID 88740304) has the molecular formula C18H15BrCl2N2O6 and a molecular weight of 506.14 g/mol. Its IUPAC name is [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate
PubChem CID88740304
Molecular FormulaC18H15BrCl2N2O6
Molecular Weight506.14 g/mol
Exact Mass503.95
IUPAC Name[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate
SMILESO=C(OC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1CO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15BrCl2N2O6/c19-4-3-10-7-23(18(27)22-16(10)25)15-6-13(14(8-24)28-15)29-17(26)9-1-2-11(20)12(21)5-9/h1-5,7,13-15,24H,6,8H2,(H,22,25,27)/b4-3+/t13?,14-,15-/m0/s1
InChIKeyDBTCPYZWGCXGHG-QTRWLDKGSA-N
XLogP2.71
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.14
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate?
The IUPAC name of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate (CID 88740304) is [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate.
What is the SMILES notation for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate?
The canonical SMILES for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate is O=C(OC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1CO)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate?
The InChIKey is DBTCPYZWGCXGHG-QTRWLDKGSA-N. The full InChI is InChI=1S/C18H15BrCl2N2O6/c19-4-3-10-7-23(18(27)22-16(10)25)15-6-13(14(8-24)28-15)29-17(26)9-1-2-11(20)12(21)5-9/h1-5,7,13-15,24H,6,8H2,(H,22,25,27)/b4-3+/t13?,14-,15-/m0/s1.
What are the key properties of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate?
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate has a molecular weight of 506.14 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate is sourced from PubChem (CID 88740304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).