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

C17H21Cl2F3N3O8P — CID 154473286

IUPACN-[[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
SMILESCC(C)=CCN(Cc1cn([C@@H]2O[C@H](COP(=O)(Cl)Cl)C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C17H21Cl2F3N3O8P/c1-8(2)3-4-24(15(29)17(20,21)22)5-9-6-25(16(30)23-13(9)28)14-12(27)11(26)10(33-14)7-32-34(18,19)31/h3,6,10-12,14,26-27H,4-5,7H2,1-2H3,(H,23,28,30)/t10-,11?,12?,14-/m1/s1
InChIKeyFOWSBJDHMGJTHV-MLCFOIATSA-N
MW554.24 g/mol
LogP1.62
Rot. Bonds8

About 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

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 (PubChem CID 154473286) has the molecular formula C17H21Cl2F3N3O8P and a molecular weight of 554.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID154473286
Molecular FormulaC17H21Cl2F3N3O8P
Molecular Weight554.24 g/mol
Exact Mass553.04
IUPAC NameN-[[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
SMILESCC(C)=CCN(Cc1cn([C@@H]2O[C@H](COP(=O)(Cl)Cl)C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C17H21Cl2F3N3O8P/c1-8(2)3-4-24(15(29)17(20,21)22)5-9-6-25(16(30)23-13(9)28)14-12(27)11(26)10(33-14)7-32-34(18,19)31/h3,6,10-12,14,26-27H,4-5,7H2,1-2H3,(H,23,28,30)/t10-,11?,12?,14-/m1/s1
InChIKeyFOWSBJDHMGJTHV-MLCFOIATSA-N
XLogP1.62
TPSA151.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.24
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide
CID 144981915
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
N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 144863600
[[(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-[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
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 162113230
[(2R,3S,4R,5R)-5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3081517
[(2S,5S)-5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57291035
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
methyl 2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 90230869
[(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10575974
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCN(Cc1cn([C@@H]2O[C@H](COP(=O)(Cl)Cl)C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FOWSBJDHMGJTHV-MLCFOIATSA-N. The full InChI is InChI=1S/C17H21Cl2F3N3O8P/c1-8(2)3-4-24(15(29)17(20,21)22)5-9-6-25(16(30)23-13(9)28)14-12(27)11(26)10(33-14)7-32-34(18,19)31/h3,6,10-12,14,26-27H,4-5,7H2,1-2H3,(H,23,28,30)/t10-,11?,12?,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.24 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154473286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).