2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid

C9H15N2O6P — CID 56663162

IUPAC2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid
SMILESCC(CP(=O)(O)O)OCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H15N2O6P/c1-7(6-18(14,15)16)17-5-4-11-3-2-8(12)10-9(11)13/h2-3,7H,4-6H2,1H3,(H,10,12,13)(H2,14,15,16)
InChIKeyDKZAUVAYFDBWJY-UHFFFAOYSA-N
MW278.20 g/mol
LogP-0.88
Rot. Bonds6

About 2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid

2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid (PubChem CID 56663162) has the molecular formula C9H15N2O6P and a molecular weight of 278.20 g/mol. Its IUPAC name is 2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid.

Molecular Properties

Compound Name2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid
PubChem CID56663162
Molecular FormulaC9H15N2O6P
Molecular Weight278.20 g/mol
Exact Mass278.07
IUPAC Name2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid
SMILESCC(CP(=O)(O)O)OCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H15N2O6P/c1-7(6-18(14,15)16)17-5-4-11-3-2-8(12)10-9(11)13/h2-3,7H,4-6H2,1H3,(H,10,12,13)(H2,14,15,16)
InChIKeyDKZAUVAYFDBWJY-UHFFFAOYSA-N
XLogP-0.88
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid?
The IUPAC name of 2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid (CID 56663162) is 2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid.
What is the SMILES notation for 2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid?
The canonical SMILES for 2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid is CC(CP(=O)(O)O)OCCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid?
The InChIKey is DKZAUVAYFDBWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O6P/c1-7(6-18(14,15)16)17-5-4-11-3-2-8(12)10-9(11)13/h2-3,7H,4-6H2,1H3,(H,10,12,13)(H2,14,15,16).
What are the key properties of 2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid?
2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid has a molecular weight of 278.20 g/mol, XLogP of -0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid is sourced from PubChem (CID 56663162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).