[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate

C14H20FN3O4 — CID 90251511

IUPAC[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate
SMILESCC[C@@]1(F)O[C@@H](n2ccc(N)nc2=O)[C@](C)(OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H20FN3O4/c1-5-14(15)8(2)13(4,21-9(3)19)11(22-14)18-7-6-10(16)17-12(18)20/h6-8,11H,5H2,1-4H3,(H2,16,17,20)/t8-,11+,13+,14+/m0/s1
InChIKeyLKDLKZKPKIKLSS-UBVLEBKSSA-N
MW313.33 g/mol
LogP1.39
Rot. Bonds3

About [(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate

[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate (PubChem CID 90251511) has the molecular formula C14H20FN3O4 and a molecular weight of 313.33 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate
PubChem CID90251511
Molecular FormulaC14H20FN3O4
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Name[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate
SMILESCC[C@@]1(F)O[C@@H](n2ccc(N)nc2=O)[C@](C)(OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H20FN3O4/c1-5-14(15)8(2)13(4,21-9(3)19)11(22-14)18-7-6-10(16)17-12(18)20/h6-8,11H,5H2,1-4H3,(H2,16,17,20)/t8-,11+,13+,14+/m0/s1
InChIKeyLKDLKZKPKIKLSS-UBVLEBKSSA-N
XLogP1.39
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126553862
[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90247878
4-amino-1-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 123389175
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate
CID 137453942
4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 90254326
4-amino-1-[(2R,5R)-5-ethyl-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71083164
4-amino-1-[(2R,3S,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one
CID 121430258
[(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 147405644
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
[(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate
CID 68787428
1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate
CID 46916840
4-amino-1-[(2R,4R)-5,5-diethyl-3,3-difluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4R,5S)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one;1-[(2R,4R)-5,5-diethyl-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 158430392

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate (CID 90251511) is [(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate is CC[C@@]1(F)O[C@@H](n2ccc(N)nc2=O)[C@](C)(OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate?
The InChIKey is LKDLKZKPKIKLSS-UBVLEBKSSA-N. The full InChI is InChI=1S/C14H20FN3O4/c1-5-14(15)8(2)13(4,21-9(3)19)11(22-14)18-7-6-10(16)17-12(18)20/h6-8,11H,5H2,1-4H3,(H2,16,17,20)/t8-,11+,13+,14+/m0/s1.
What are the key properties of [(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate?
[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate has a molecular weight of 313.33 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate is sourced from PubChem (CID 90251511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).