[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate

C20H24ClFN2O7 — CID 71542316

IUPAC[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(C#CCl)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C20H24ClFN2O7/c1-10(2)16(26)29-12(5)14-15(31-17(27)11(3)4)20(22,7-8-21)18(30-14)24-9-6-13(25)23-19(24)28/h6,9-12,14-15,18H,1-5H3,(H,23,25,28)/t12?,14-,15-,18-,20-/m1/s1
InChIKeyVSVNSOUUBBVWQD-ZERYHCAHSA-N
MW458.87 g/mol
LogP1.50
Rot. Bonds6

About [(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate (PubChem CID 71542316) has the molecular formula C20H24ClFN2O7 and a molecular weight of 458.87 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate
PubChem CID71542316
Molecular FormulaC20H24ClFN2O7
Molecular Weight458.87 g/mol
Exact Mass458.13
IUPAC Name[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(C#CCl)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C20H24ClFN2O7/c1-10(2)16(26)29-12(5)14-15(31-17(27)11(3)4)20(22,7-8-21)18(30-14)24-9-6-13(25)23-19(24)28/h6,9-12,14-15,18H,1-5H3,(H,23,25,28)/t12?,14-,15-,18-,20-/m1/s1
InChIKeyVSVNSOUUBBVWQD-ZERYHCAHSA-N
XLogP1.50
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-methylpropanoate
CID 172874314
1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374947
1-[(2R,3R,5R)-3-(2-chloroethynyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 167374911
1-[(2R,3R,5R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374885
[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate
CID 145071286
1-[(5S)-5-(dihydroxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163855944
[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-hydroxy-2-[(1R)-1-hydroxyethyl]oxolan-3-yl] dihydrogen phosphate
CID 155765083
ethane;1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 145393369
[(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 126647919
1-[3-amino-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393106
[[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 149131967
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 144746837

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate (CID 71542316) is [(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)OC(C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(C#CCl)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate?
The InChIKey is VSVNSOUUBBVWQD-ZERYHCAHSA-N. The full InChI is InChI=1S/C20H24ClFN2O7/c1-10(2)16(26)29-12(5)14-15(31-17(27)11(3)4)20(22,7-8-21)18(30-14)24-9-6-13(25)23-19(24)28/h6,9-12,14-15,18H,1-5H3,(H,23,25,28)/t12?,14-,15-,18-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate?
[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate has a molecular weight of 458.87 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 71542316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).