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

C9H14FN2O6P — CID 11507634

IUPAC[(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
SMILESCc1cn(C[C@@H](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)/t7-/m1/s1
InChIKeyXAINBMUVTTVGJT-SSDOTTSWSA-N
MW296.19 g/mol
LogP-0.67
Rot. Bonds6

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

[(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid (PubChem CID 11507634) has the molecular formula C9H14FN2O6P and a molecular weight of 296.19 g/mol. Its IUPAC name is [(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
PubChem CID11507634
Molecular FormulaC9H14FN2O6P
Molecular Weight296.19 g/mol
Exact Mass296.06
IUPAC Name[(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
SMILESCc1cn(C[C@@H](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)/t7-/m1/s1
InChIKeyXAINBMUVTTVGJT-SSDOTTSWSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid (CID 11507634) is [(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid is Cc1cn(C[C@@H](CF)OCP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid?
The InChIKey is XAINBMUVTTVGJT-SSDOTTSWSA-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)/t7-/m1/s1.
What are the key properties of [(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid?
[(2S)-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 [(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 11507634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).