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

C9H13F2N2O5P — CID 57342704

IUPAC[1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid
SMILESCc1cn(CCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H13F2N2O5P/c1-6-5-13(8(15)12-7(6)14)4-2-3-9(10,11)19(16,17)18/h5H,2-4H2,1H3,(H,12,14,15)(H2,16,17,18)
InChIKeyURUBKMCSAVRMLG-UHFFFAOYSA-N
MW298.18 g/mol
LogP0.40
Rot. Bonds5

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

[1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid (PubChem CID 57342704) has the molecular formula C9H13F2N2O5P and a molecular weight of 298.18 g/mol. Its IUPAC name is [1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid.

Molecular Properties

Compound Name[1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid
PubChem CID57342704
Molecular FormulaC9H13F2N2O5P
Molecular Weight298.18 g/mol
Exact Mass298.05
IUPAC Name[1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid
SMILESCc1cn(CCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H13F2N2O5P/c1-6-5-13(8(15)12-7(6)14)4-2-3-9(10,11)19(16,17)18/h5H,2-4H2,1H3,(H,12,14,15)(H2,16,17,18)
InChIKeyURUBKMCSAVRMLG-UHFFFAOYSA-N
XLogP0.40
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-fluoro-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propan-2-yloxy)methylphosphonic acid
CID 46231938
[(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 11507634
[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid
CID 50925436
[(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid
CID 53323156
4-(5-Methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid
CID 10640578
[(2R)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 11587603
Thymine monophosphate
CID 56684149
7-(5-Methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid
CID 10663547
6-(5-Methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid
CID 10709846
4-(5-Methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid
CID 57341126
[1,1-Difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentyl]phosphonic acid
CID 57342870
[1,1-Difluoro-9-(5-methyl-2,4-dioxopyrimidin-1-yl)nonyl]phosphonic acid
CID 57343211

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid?
The IUPAC name of [1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid (CID 57342704) is [1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid.
What is the SMILES notation for [1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid?
The canonical SMILES for [1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid is Cc1cn(CCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid?
The InChIKey is URUBKMCSAVRMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N2O5P/c1-6-5-13(8(15)12-7(6)14)4-2-3-9(10,11)19(16,17)18/h5H,2-4H2,1H3,(H,12,14,15)(H2,16,17,18).
What are the key properties of [1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid?
[1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid has a molecular weight of 298.18 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid is sourced from PubChem (CID 57342704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).