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

C13H18FN3O3S — CID 59039766

IUPAC[(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1C[C@H](n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C13H18FN3O3S/c1-2-3-11(18)20-6-9-4-8(7-21-9)17-5-10(14)12(15)16-13(17)19/h5,8-9H,2-4,6-7H2,1H3,(H2,15,16,19)/t8-,9-/m0/s1
InChIKeyLPVVZAFIFSNELZ-IUCAKERBSA-N
MW315.37 g/mol
LogP1.35
Rot. Bonds5

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

[(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate (PubChem CID 59039766) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate
PubChem CID59039766
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name[(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1C[C@H](n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C13H18FN3O3S/c1-2-3-11(18)20-6-9-4-8(7-21-9)17-5-10(14)12(15)16-13(17)19/h5,8-9H,2-4,6-7H2,1H3,(H2,15,16,19)/t8-,9-/m0/s1
InChIKeyLPVVZAFIFSNELZ-IUCAKERBSA-N
XLogP1.35
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 23588775
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 3-methylbutanoate
CID 178041271
4-amino-1-cyclopentyl-5-fluoropyrimidin-2-one;ethane
CID 143702965
4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one
CID 54543288
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102290076
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-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 67784653
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 117058540
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 126843220
ethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138315

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate?
The IUPAC name of [(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate (CID 59039766) is [(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate?
The canonical SMILES for [(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate is CCCC(=O)OC[C@@H]1C[C@H](n2cc(F)c(N)nc2=O)CS1.
What is the InChIKey of [(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate?
The InChIKey is LPVVZAFIFSNELZ-IUCAKERBSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-2-3-11(18)20-6-9-4-8(7-21-9)17-5-10(14)12(15)16-13(17)19/h5,8-9H,2-4,6-7H2,1H3,(H2,15,16,19)/t8-,9-/m0/s1.
What are the key properties of [(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate?
[(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate has a molecular weight of 315.37 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate is sourced from PubChem (CID 59039766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).