[(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid

C9H12FN2O5P — CID 50993950

IUPAC[(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
SMILESO=c1[nH]c(=O)n(C/C=C/CCP(=O)(O)O)cc1F
InChIInChI=1S/C9H12FN2O5P/c10-7-6-12(9(14)11-8(7)13)4-2-1-3-5-18(15,16)17/h1-2,6H,3-5H2,(H,11,13,14)(H2,15,16,17)/b2-1+
InChIKeyKCTKUURHXFRJGJ-OWOJBTEDSA-N
MW278.18 g/mol
LogP-0.20
Rot. Bonds5

About [(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid

[(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid (PubChem CID 50993950) has the molecular formula C9H12FN2O5P and a molecular weight of 278.18 g/mol. Its IUPAC name is [(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
PubChem CID50993950
Molecular FormulaC9H12FN2O5P
Molecular Weight278.18 g/mol
Exact Mass278.05
IUPAC Name[(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
SMILESO=c1[nH]c(=O)n(C/C=C/CCP(=O)(O)O)cc1F
InChIInChI=1S/C9H12FN2O5P/c10-7-6-12(9(14)11-8(7)13)4-2-1-3-5-18(15,16)17/h1-2,6H,3-5H2,(H,11,13,14)(H2,15,16,17)/b2-1+
InChIKeyKCTKUURHXFRJGJ-OWOJBTEDSA-N
XLogP-0.20
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
The IUPAC name of [(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid (CID 50993950) is [(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid.
What is the SMILES notation for [(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
The canonical SMILES for [(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid is O=c1[nH]c(=O)n(C/C=C/CCP(=O)(O)O)cc1F.
What is the InChIKey of [(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
The InChIKey is KCTKUURHXFRJGJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H12FN2O5P/c10-7-6-12(9(14)11-8(7)13)4-2-1-3-5-18(15,16)17/h1-2,6H,3-5H2,(H,11,13,14)(H2,15,16,17)/b2-1+.
What are the key properties of [(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
[(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid has a molecular weight of 278.18 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid is sourced from PubChem (CID 50993950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).