[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate

C12H16FN3O4S — CID 23588775

IUPAC[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
SMILESCCCC(=O)OCC1OCC(n2cc(F)c(N)nc2=O)S1
InChIInChI=1S/C12H16FN3O4S/c1-2-3-9(17)19-6-10-20-5-8(21-10)16-4-7(13)11(14)15-12(16)18/h4,8,10H,2-3,5-6H2,1H3,(H2,14,15,18)
InChIKeyGUEONXLLRVUQTM-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.90
Rot. Bonds5

About [4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate

[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate (PubChem CID 23588775) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is [4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
PubChem CID23588775
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
SMILESCCCC(=O)OCC1OCC(n2cc(F)c(N)nc2=O)S1
InChIInChI=1S/C12H16FN3O4S/c1-2-3-9(17)19-6-10-20-5-8(21-10)16-4-7(13)11(14)15-12(16)18/h4,8,10H,2-3,5-6H2,1H3,(H2,14,15,18)
InChIKeyGUEONXLLRVUQTM-UHFFFAOYSA-N
XLogP0.90
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 12071193
[(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate
CID 59039766
4-amino-1-[(2R,4R)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one
CID 118494732
4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one
CID 163710891
[4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68717115
N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide
CID 56626942
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 67784653
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 3-methylbutanoate
CID 178041271
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
4-amino-5-fluoro-1-[(2S,5R)-4-hydroxy-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 69266686
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102290076
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate;fluoromethane
CID 164882274

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate?
The IUPAC name of [4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate (CID 23588775) is [4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate.
What is the SMILES notation for [4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate?
The canonical SMILES for [4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate is CCCC(=O)OCC1OCC(n2cc(F)c(N)nc2=O)S1.
What is the InChIKey of [4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate?
The InChIKey is GUEONXLLRVUQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-2-3-9(17)19-6-10-20-5-8(21-10)16-4-7(13)11(14)15-12(16)18/h4,8,10H,2-3,5-6H2,1H3,(H2,14,15,18).
What are the key properties of [4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate?
[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate has a molecular weight of 317.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate is sourced from PubChem (CID 23588775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).