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

C12H16FN3O4S — CID 12071193

IUPAC[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C12H16FN3O4S/c1-2-3-9(17)19-5-10-20-8(6-21-10)16-4-7(13)11(14)15-12(16)18/h4,8,10H,2-3,5-6H2,1H3,(H2,14,15,18)/t8-,10-/m1/s1
InChIKeyDQXKOXQEQONOBG-PSASIEDQSA-N
MW317.34 g/mol
LogP0.90
Rot. Bonds5

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

[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate (PubChem CID 12071193) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
PubChem CID12071193
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C12H16FN3O4S/c1-2-3-9(17)19-5-10-20-8(6-21-10)16-4-7(13)11(14)15-12(16)18/h4,8,10H,2-3,5-6H2,1H3,(H2,14,15,18)/t8-,10-/m1/s1
InChIKeyDQXKOXQEQONOBG-PSASIEDQSA-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

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

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Launch Full Analysis

Related Compounds

4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
CID 19962064
[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 23588775
[(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate
CID 59039766
4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
CID 58196202
4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
CID 91827990
[(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate
CID 153435801
[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate
CID 129318805
4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one
CID 54543288
[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 57365176
ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate
CID 171781869
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]pentyl] hydrogen phosphate
CID 139543234

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate?
The IUPAC name of [(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate (CID 12071193) is [(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate is CCCC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(N)nc2=O)CS1.
What is the InChIKey of [(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate?
The InChIKey is DQXKOXQEQONOBG-PSASIEDQSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-2-3-9(17)19-5-10-20-8(6-21-10)16-4-7(13)11(14)15-12(16)18/h4,8,10H,2-3,5-6H2,1H3,(H2,14,15,18)/t8-,10-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate?
[(2R,5R)-5-(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 [(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate is sourced from PubChem (CID 12071193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).