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

C12H15F2N3O5 — CID 46916840

IUPAC1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate
SMILESCC(=O)OC(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-GPJCDRHOSA-N
MW319.26 g/mol
LogP-0.33
Rot. Bonds3

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

1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate (PubChem CID 46916840) has the molecular formula C12H15F2N3O5 and a molecular weight of 319.26 g/mol. Its IUPAC name is 1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate.

Molecular Properties

Compound Name1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate
PubChem CID46916840
Molecular FormulaC12H15F2N3O5
Molecular Weight319.26 g/mol
Exact Mass319.10
IUPAC Name1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate
SMILESCC(=O)OC(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-GPJCDRHOSA-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

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

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Related Compounds

[(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate
CID 68787428
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-[(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-(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-[(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 1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate?
The IUPAC name of 1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate (CID 46916840) is 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 1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate?
The canonical SMILES for 1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate is CC(=O)OC(C)[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O.
What is the InChIKey of 1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate?
The InChIKey is TWUNDKLEFKNPJA-GPJCDRHOSA-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 1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate?
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 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 46916840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).