[1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid

C10H15F2N2O5P — CID 57342870

IUPAC[1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid
SMILESCc1cn(CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H15F2N2O5P/c1-7-6-14(9(16)13-8(7)15)5-3-2-4-10(11,12)20(17,18)19/h6H,2-5H2,1H3,(H,13,15,16)(H2,17,18,19)
InChIKeyLFKPIRDYPZNWCV-UHFFFAOYSA-N
MW312.21 g/mol
LogP0.79
Rot. Bonds6

About [1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid

[1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid (PubChem CID 57342870) has the molecular formula C10H15F2N2O5P and a molecular weight of 312.21 g/mol. Its IUPAC name is [1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid.

Molecular Properties

Compound Name[1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid
PubChem CID57342870
Molecular FormulaC10H15F2N2O5P
Molecular Weight312.21 g/mol
Exact Mass312.07
IUPAC Name[1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid
SMILESCc1cn(CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H15F2N2O5P/c1-7-6-14(9(16)13-8(7)15)5-3-2-4-10(11,12)20(17,18)19/h6H,2-5H2,1H3,(H,13,15,16)(H2,17,18,19)
InChIKeyLFKPIRDYPZNWCV-UHFFFAOYSA-N
XLogP0.79
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid?
The IUPAC name of [1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid (CID 57342870) is [1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid.
What is the SMILES notation for [1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid?
The canonical SMILES for [1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid is Cc1cn(CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid?
The InChIKey is LFKPIRDYPZNWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N2O5P/c1-7-6-14(9(16)13-8(7)15)5-3-2-4-10(11,12)20(17,18)19/h6H,2-5H2,1H3,(H,13,15,16)(H2,17,18,19).
What are the key properties of [1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid?
[1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid has a molecular weight of 312.21 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid is sourced from PubChem (CID 57342870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).