N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide

C13H15Cl2F3N3O7P — CID 144863600

IUPACN-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(Cc1cn(C2OC(COP(Cl)Cl)C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C13H15Cl2F3N3O7P/c1-20(11(25)13(16,17)18)2-5-3-21(12(26)19-9(5)24)10-8(23)7(22)6(28-10)4-27-29(14)15/h3,6-8,10,22-23H,2,4H2,1H3,(H,19,24,26)
InChIKeyKIRJZOAHHWQYRX-UHFFFAOYSA-N
MW484.15 g/mol
LogP0.40
Rot. Bonds6

About N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide

N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 144863600) has the molecular formula C13H15Cl2F3N3O7P and a molecular weight of 484.15 g/mol. Its IUPAC name is N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID144863600
Molecular FormulaC13H15Cl2F3N3O7P
Molecular Weight484.15 g/mol
Exact Mass483.00
IUPAC NameN-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(Cc1cn(C2OC(COP(Cl)Cl)C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C13H15Cl2F3N3O7P/c1-20(11(25)13(16,17)18)2-5-3-21(12(26)19-9(5)24)10-8(23)7(22)6(28-10)4-27-29(14)15/h3,6-8,10,22-23H,2,4H2,1H3,(H,19,24,26)
InChIKeyKIRJZOAHHWQYRX-UHFFFAOYSA-N
XLogP0.40
TPSA134.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.15
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 123895783
[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90230849
N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 154475350
N-[[1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide
CID 154473286
N-[[1-[(3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 126544648
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
1-[(2R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-[5-methyl-2-(2,2,2-trifluoroacetyl)hex-4-enyl]pyrimidine-2,4-dione
CID 129263727
methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 118149101
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-oxopropyl)pyrimidine-2,4-dione
CID 57450617
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2,2,3,3,3-pentafluoropropyl)pyrimidine-2,4-dione
CID 23263688
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
CID 89486764

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (CID 144863600) is N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is CN(Cc1cn(C2OC(COP(Cl)Cl)C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F.
What is the InChIKey of N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is KIRJZOAHHWQYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2F3N3O7P/c1-20(11(25)13(16,17)18)2-5-3-21(12(26)19-9(5)24)10-8(23)7(22)6(28-10)4-27-29(14)15/h3,6-8,10,22-23H,2,4H2,1H3,(H,19,24,26).
What are the key properties of N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 484.15 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 144863600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).