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

C12H15F2N3O5 — CID 68787428

IUPAC[(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C12H15F2N3O5/c1-5(21-6(2)18)8-9(19)12(13,14)10(22-8)17-4-3-7(15)16-11(17)20/h3-5,8-10,19H,1-2H3,(H2,15,16,20)/t5-,8-,9-,10-/m1/s1
InChIKeyTWUNDKLEFKNPJA-UUOKUNOPSA-N
MW319.26 g/mol
LogP-0.33
Rot. Bonds3

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

[(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate (PubChem CID 68787428) has the molecular formula C12H15F2N3O5 and a molecular weight of 319.26 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate
PubChem CID68787428
Molecular FormulaC12H15F2N3O5
Molecular Weight319.26 g/mol
Exact Mass319.10
IUPAC Name[(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C12H15F2N3O5/c1-5(21-6(2)18)8-9(19)12(13,14)10(22-8)17-4-3-7(15)16-11(17)20/h3-5,8-10,19H,1-2H3,(H2,15,16,20)/t5-,8-,9-,10-/m1/s1
InChIKeyTWUNDKLEFKNPJA-UUOKUNOPSA-N
XLogP-0.33
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one
CID 59504102
4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one
CID 21029450
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-(5-ethynyl-3,3-difluoro-4-hydroxyoxolan-2-yl)pyrimidin-2-one
CID 123309509
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 162597627
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate?
The IUPAC name of [(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate (CID 68787428) is [(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate?
The canonical SMILES for [(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate is CC(=O)O[C@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O.
What is the InChIKey of [(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate?
The InChIKey is TWUNDKLEFKNPJA-UUOKUNOPSA-N. The full InChI is InChI=1S/C12H15F2N3O5/c1-5(21-6(2)18)8-9(19)12(13,14)10(22-8)17-4-3-7(15)16-11(17)20/h3-5,8-10,19H,1-2H3,(H2,15,16,20)/t5-,8-,9-,10-/m1/s1.
What are the key properties of [(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate?
[(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate has a molecular weight of 319.26 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 68787428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).