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

C9H13N2O5P — CID 15986888

IUPAC[(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
SMILESO=c1ccn(C/C=C/CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H13N2O5P/c12-8-4-6-11(9(13)10-8)5-2-1-3-7-17(14,15)16/h1-2,4,6H,3,5,7H2,(H,10,12,13)(H2,14,15,16)/b2-1+
InChIKeyHEHXPGYOJLWXPS-OWOJBTEDSA-N
MW260.19 g/mol
LogP-0.34
Rot. Bonds5

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

[(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid (PubChem CID 15986888) has the molecular formula C9H13N2O5P and a molecular weight of 260.19 g/mol. Its IUPAC name is [(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
PubChem CID15986888
Molecular FormulaC9H13N2O5P
Molecular Weight260.19 g/mol
Exact Mass260.06
IUPAC Name[(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
SMILESO=c1ccn(C/C=C/CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H13N2O5P/c12-8-4-6-11(9(13)10-8)5-2-1-3-7-17(14,15)16/h1-2,4,6H,3,5,7H2,(H,10,12,13)(H2,14,15,16)/b2-1+
InChIKeyHEHXPGYOJLWXPS-OWOJBTEDSA-N
XLogP-0.34
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 5-0.34
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-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
The IUPAC name of [(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid (CID 15986888) is [(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid.
What is the SMILES notation for [(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
The canonical SMILES for [(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid is O=c1ccn(C/C=C/CCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
The InChIKey is HEHXPGYOJLWXPS-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H13N2O5P/c12-8-4-6-11(9(13)10-8)5-2-1-3-7-17(14,15)16/h1-2,4,6H,3,5,7H2,(H,10,12,13)(H2,14,15,16)/b2-1+.
What are the key properties of [(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
[(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid has a molecular weight of 260.19 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid is sourced from PubChem (CID 15986888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).