[3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate

C21H31F3N2O10S — CID 89266315

IUPAC[3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate
SMILESCC(OC(COC1CCCCO1)C(COS(=O)(=O)C(F)(F)F)OC1CCCCO1)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C21H31F3N2O10S/c1-14(26-9-8-17(27)25-20(26)28)35-15(12-33-18-6-2-4-10-31-18)16(36-19-7-3-5-11-32-19)13-34-37(29,30)21(22,23)24/h8-9,14-16,18-19H,2-7,10-13H2,1H3,(H,25,27,28)
InChIKeyWJJGCYVYPXXWNE-UHFFFAOYSA-N
MW560.54 g/mol
LogP1.76
Rot. Bonds12

About [3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate

[3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate (PubChem CID 89266315) has the molecular formula C21H31F3N2O10S and a molecular weight of 560.54 g/mol. Its IUPAC name is [3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate
PubChem CID89266315
Molecular FormulaC21H31F3N2O10S
Molecular Weight560.54 g/mol
Exact Mass560.17
IUPAC Name[3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate
SMILESCC(OC(COC1CCCCO1)C(COS(=O)(=O)C(F)(F)F)OC1CCCCO1)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C21H31F3N2O10S/c1-14(26-9-8-17(27)25-20(26)28)35-15(12-33-18-6-2-4-10-31-18)16(36-19-7-3-5-11-32-19)13-34-37(29,30)21(22,23)24/h8-9,14-16,18-19H,2-7,10-13H2,1H3,(H,25,27,28)
InChIKeyWJJGCYVYPXXWNE-UHFFFAOYSA-N
XLogP1.76
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate?
The IUPAC name of [3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate (CID 89266315) is [3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate is CC(OC(COC1CCCCO1)C(COS(=O)(=O)C(F)(F)F)OC1CCCCO1)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate?
The InChIKey is WJJGCYVYPXXWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O10S/c1-14(26-9-8-17(27)25-20(26)28)35-15(12-33-18-6-2-4-10-31-18)16(36-19-7-3-5-11-32-19)13-34-37(29,30)21(22,23)24/h8-9,14-16,18-19H,2-7,10-13H2,1H3,(H,25,27,28).
What are the key properties of [3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate?
[3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate has a molecular weight of 560.54 g/mol, XLogP of 1.76, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2,4-bis(oxan-2-yloxy)butyl] trifluoromethanesulfonate is sourced from PubChem (CID 89266315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).