4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one

C8H12FN3O3S — CID 88894414

IUPAC4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one
SMILESC[C@@H](OC(S)CO)n1cc(F)c(N)nc1=O
InChIInChI=1S/C8H12FN3O3S/c1-4(15-6(16)3-13)12-2-5(9)7(10)11-8(12)14/h2,4,6,13,16H,3H2,1H3,(H2,10,11,14)/t4-,6?/m1/s1
InChIKeyBRXKDRJKBUEZSF-NJXYFUOMSA-N
MW249.27 g/mol
LogP-0.25
Rot. Bonds4

About 4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one

4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one (PubChem CID 88894414) has the molecular formula C8H12FN3O3S and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one
PubChem CID88894414
Molecular FormulaC8H12FN3O3S
Molecular Weight249.27 g/mol
Exact Mass249.06
IUPAC Name4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one
SMILESC[C@@H](OC(S)CO)n1cc(F)c(N)nc1=O
InChIInChI=1S/C8H12FN3O3S/c1-4(15-6(16)3-13)12-2-5(9)7(10)11-8(12)14/h2,4,6,13,16H,3H2,1H3,(H2,10,11,14)/t4-,6?/m1/s1
InChIKeyBRXKDRJKBUEZSF-NJXYFUOMSA-N
XLogP-0.25
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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alpha-L-(+)-(2R,5R)-5-Fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine
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2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2S-trans)-
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Emtricitabine sulfoxide, (S)-
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Emtricitabine sulfoxide
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5-fluoro-4-(hydroxyamino)-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 44585531
4-amino-5-fluoro-1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 10955876
4-Amino-5-fluoro-1-[2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl]pyrimidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one (CID 88894414) is 4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one is C[C@@H](OC(S)CO)n1cc(F)c(N)nc1=O.
What is the InChIKey of 4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one?
The InChIKey is BRXKDRJKBUEZSF-NJXYFUOMSA-N. The full InChI is InChI=1S/C8H12FN3O3S/c1-4(15-6(16)3-13)12-2-5(9)7(10)11-8(12)14/h2,4,6,13,16H,3H2,1H3,(H2,10,11,14)/t4-,6?/m1/s1.
What are the key properties of 4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one?
4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one has a molecular weight of 249.27 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[(1R)-1-(2-hydroxy-1-sulfanylethoxy)ethyl]pyrimidin-2-one is sourced from PubChem (CID 88894414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).