[3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid

C10H14F3N2O6P — CID 11610136

IUPAC[3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid
SMILESCCc1cn(CC(OCP(=O)(O)O)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H14F3N2O6P/c1-2-6-3-15(9(17)14-8(6)16)4-7(10(11,12)13)21-5-22(18,19)20/h3,7H,2,4-5H2,1H3,(H,14,16,17)(H2,18,19,20)
InChIKeyKFCFAUDHENQEAL-UHFFFAOYSA-N
MW346.20 g/mol
LogP0.18
Rot. Bonds6

About [3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid

[3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid (PubChem CID 11610136) has the molecular formula C10H14F3N2O6P and a molecular weight of 346.20 g/mol. Its IUPAC name is [3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid
PubChem CID11610136
Molecular FormulaC10H14F3N2O6P
Molecular Weight346.20 g/mol
Exact Mass346.05
IUPAC Name[3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid
SMILESCCc1cn(CC(OCP(=O)(O)O)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H14F3N2O6P/c1-2-6-3-15(9(17)14-8(6)16)4-7(10(11,12)13)21-5-22(18,19)20/h3,7H,2,4-5H2,1H3,(H,14,16,17)(H2,18,19,20)
InChIKeyKFCFAUDHENQEAL-UHFFFAOYSA-N
XLogP0.18
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phosphonic acid, ((2-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)ethoxy)methyl)-
CID 451931
(1-fluoro-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propan-2-yloxy)methylphosphonic acid
CID 46231938
(1-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propan-2-yloxy)methylphosphonic acid
CID 46231939
[(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 11507634
[(2R)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 11659295
[1-[(5-Methyl-2,4-dioxo-pyrimidin-1-yl)methyl]cyclopropoxy]methylphosphonic acid
CID 5270771
[(2R)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 11587603
[(2S)-1-fluoro-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
CID 44453948
[(2R)-1-fluoro-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
CID 44453975
2-[2-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)ethoxy]propylphosphonic acid
CID 56676852
[1,1-Difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]phosphonic acid
CID 57342704
[(1S)-1-(azidomethyl)-2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)ethoxy]methylphosphonic acid
CID 477301

Frequently Asked Questions

What is the IUPAC name of [3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid (CID 11610136) is [3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid is CCc1cn(CC(OCP(=O)(O)O)C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of [3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid?
The InChIKey is KFCFAUDHENQEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N2O6P/c1-2-6-3-15(9(17)14-8(6)16)4-7(10(11,12)13)21-5-22(18,19)20/h3,7H,2,4-5H2,1H3,(H,14,16,17)(H2,18,19,20).
What are the key properties of [3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid?
[3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid has a molecular weight of 346.20 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 11610136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).