[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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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).