[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate

C14H15Cl2FN2O7 — CID 145071286

IUPAC[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate
SMILESC[C@]1(F)C(n2ccc(=O)[nH]c2=O)OC(COC(=O)CCl)[C@H]1OC(=O)CCl
InChIInChI=1S/C14H15Cl2FN2O7/c1-14(17)11(26-10(22)5-16)7(6-24-9(21)4-15)25-12(14)19-3-2-8(20)18-13(19)23/h2-3,7,11-12H,4-6H2,1H3,(H,18,20,23)/t7?,11-,12?,14-/m1/s1
InChIKeyNPUPHBRCIKFYJD-HSFSRISVSA-N
MW413.19 g/mol
LogP0.09
Rot. Bonds6

About [(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate

[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate (PubChem CID 145071286) has the molecular formula C14H15Cl2FN2O7 and a molecular weight of 413.19 g/mol. Its IUPAC name is [(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate
PubChem CID145071286
Molecular FormulaC14H15Cl2FN2O7
Molecular Weight413.19 g/mol
Exact Mass412.02
IUPAC Name[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate
SMILESC[C@]1(F)C(n2ccc(=O)[nH]c2=O)OC(COC(=O)CCl)[C@H]1OC(=O)CCl
InChIInChI=1S/C14H15Cl2FN2O7/c1-14(17)11(26-10(22)5-16)7(6-24-9(21)4-15)25-12(14)19-3-2-8(20)18-13(19)23/h2-3,7,11-12H,4-6H2,1H3,(H,18,20,23)/t7?,11-,12?,14-/m1/s1
InChIKeyNPUPHBRCIKFYJD-HSFSRISVSA-N
XLogP0.09
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate with MolForge

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

Launch Full Analysis

Related Compounds

[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-oxopentanoate
CID 90965753
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-methylpropanoate
CID 172874314
[3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 123419019
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate
CID 172874316
[(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate
CID 145071312
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
CID 144807349
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
1-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67439872
[(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 70914983

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate?
The IUPAC name of [(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate (CID 145071286) is [(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate.
What is the SMILES notation for [(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate?
The canonical SMILES for [(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate is C[C@]1(F)C(n2ccc(=O)[nH]c2=O)OC(COC(=O)CCl)[C@H]1OC(=O)CCl.
What is the InChIKey of [(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate?
The InChIKey is NPUPHBRCIKFYJD-HSFSRISVSA-N. The full InChI is InChI=1S/C14H15Cl2FN2O7/c1-14(17)11(26-10(22)5-16)7(6-24-9(21)4-15)25-12(14)19-3-2-8(20)18-13(19)23/h2-3,7,11-12H,4-6H2,1H3,(H,18,20,23)/t7?,11-,12?,14-/m1/s1.
What are the key properties of [(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate?
[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate has a molecular weight of 413.19 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate is sourced from PubChem (CID 145071286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).