[(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate

C17H20Cl6FN2O7P — CID 100941857

IUPAC[(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C17H20Cl6FN2O7P/c1-2-3-13(27)33-10-4-12(26-5-9(24)14(28)25-15(26)29)32-11(10)6-31-34(30,7-16(18,19)20)8-17(21,22)23/h5,10-12H,2-4,6-8H2,1H3,(H,25,28,29)/t10-,11+,12+/m0/s1
InChIKeyDAGRUQSHSMVNIC-QJPTWQEYSA-N
MW627.04 g/mol
LogP4.71
Rot. Bonds9

About [(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate

[(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate (PubChem CID 100941857) has the molecular formula C17H20Cl6FN2O7P and a molecular weight of 627.04 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
PubChem CID100941857
Molecular FormulaC17H20Cl6FN2O7P
Molecular Weight627.04 g/mol
Exact Mass623.91
IUPAC Name[(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C17H20Cl6FN2O7P/c1-2-3-13(27)33-10-4-12(26-5-9(24)14(28)25-15(26)29)32-11(10)6-31-34(30,7-16(18,19)20)8-17(21,22)23/h5,10-12H,2-4,6-8H2,1H3,(H,25,28,29)/t10-,11+,12+/m0/s1
InChIKeyDAGRUQSHSMVNIC-QJPTWQEYSA-N
XLogP4.71
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.04
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 10416927
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 57021309
[(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
CID 174216103
[(2S,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 18667133
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
CID 10337789
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442
[(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
CID 142622633
[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 162661640

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate?
The IUPAC name of [(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate (CID 100941857) is [(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate.
What is the SMILES notation for [(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate?
The canonical SMILES for [(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate is CCCC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate?
The InChIKey is DAGRUQSHSMVNIC-QJPTWQEYSA-N. The full InChI is InChI=1S/C17H20Cl6FN2O7P/c1-2-3-13(27)33-10-4-12(26-5-9(24)14(28)25-15(26)29)32-11(10)6-31-34(30,7-16(18,19)20)8-17(21,22)23/h5,10-12H,2-4,6-8H2,1H3,(H,25,28,29)/t10-,11+,12+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate?
[(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate has a molecular weight of 627.04 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate is sourced from PubChem (CID 100941857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).