[1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid

C9H14FN2O6P — CID 46231938

IUPAC[1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
SMILESCc1cn(CC(CF)OCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H14FN2O6P/c1-6-3-12(9(14)11-8(6)13)4-7(2-10)18-5-19(15,16)17/h3,7H,2,4-5H2,1H3,(H,11,13,14)(H2,15,16,17)
InChIKeyXAINBMUVTTVGJT-UHFFFAOYSA-N
MW296.19 g/mol
LogP-0.67
Rot. Bonds6

About [1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid

[1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid (PubChem CID 46231938) has the molecular formula C9H14FN2O6P and a molecular weight of 296.19 g/mol. Its IUPAC name is [1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
PubChem CID46231938
Molecular FormulaC9H14FN2O6P
Molecular Weight296.19 g/mol
Exact Mass296.06
IUPAC Name[1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
SMILESCc1cn(CC(CF)OCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H14FN2O6P/c1-6-3-12(9(14)11-8(6)13)4-7(2-10)18-5-19(15,16)17/h3,7H,2,4-5H2,1H3,(H,11,13,14)(H2,15,16,17)
InChIKeyXAINBMUVTTVGJT-UHFFFAOYSA-N
XLogP-0.67
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 5-0.67
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 [1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid (CID 46231938) is [1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid is Cc1cn(CC(CF)OCP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid?
The InChIKey is XAINBMUVTTVGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN2O6P/c1-6-3-12(9(14)11-8(6)13)4-7(2-10)18-5-19(15,16)17/h3,7H,2,4-5H2,1H3,(H,11,13,14)(H2,15,16,17).
What are the key properties of [1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid?
[1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid has a molecular weight of 296.19 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 46231938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).