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

C13H22N2O6P2 — CID 141156909

IUPAC[(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
SMILESCCP(=O)(CC)n1c(=O)ccn(C/C=C/CCP(=O)(O)O)c1=O
InChIInChI=1S/C13H22N2O6P2/c1-3-22(18,4-2)15-12(16)8-10-14(13(15)17)9-6-5-7-11-23(19,20)21/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H2,19,20,21)/b6-5+
InChIKeyHQOFXPTUARPWAT-AATRIKPKSA-N
MW364.28 g/mol
LogP1.30
Rot. Bonds8

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

[(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid (PubChem CID 141156909) has the molecular formula C13H22N2O6P2 and a molecular weight of 364.28 g/mol. Its IUPAC name is [(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
PubChem CID141156909
Molecular FormulaC13H22N2O6P2
Molecular Weight364.28 g/mol
Exact Mass364.10
IUPAC Name[(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
SMILESCCP(=O)(CC)n1c(=O)ccn(C/C=C/CCP(=O)(O)O)c1=O
InChIInChI=1S/C13H22N2O6P2/c1-3-22(18,4-2)15-12(16)8-10-14(13(15)17)9-6-5-7-11-23(19,20)21/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H2,19,20,21)/b6-5+
InChIKeyHQOFXPTUARPWAT-AATRIKPKSA-N
XLogP1.30
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
The IUPAC name of [(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid (CID 141156909) is [(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid.
What is the SMILES notation for [(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
The canonical SMILES for [(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid is CCP(=O)(CC)n1c(=O)ccn(C/C=C/CCP(=O)(O)O)c1=O.
What is the InChIKey of [(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
The InChIKey is HQOFXPTUARPWAT-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22N2O6P2/c1-3-22(18,4-2)15-12(16)8-10-14(13(15)17)9-6-5-7-11-23(19,20)21/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H2,19,20,21)/b6-5+.
What are the key properties of [(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid?
[(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid has a molecular weight of 364.28 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(3-diethylphosphoryl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid is sourced from PubChem (CID 141156909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).