[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate

C12H14FN3O5S — CID 129318805

IUPAC[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate
SMILESCC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](COC(C)=O)O2)cc1F
InChIInChI=1S/C12H14FN3O5S/c1-6(17)14-11-8(13)3-16(12(19)15-11)9-5-22-10(21-9)4-20-7(2)18/h3,9-10H,4-5H2,1-2H3,(H,14,15,17,19)/t9-,10+/m0/s1
InChIKeyLAGVOZAVPQUWPC-VHSXEESVSA-N
MW331.33 g/mol
LogP0.49
Rot. Bonds4

About [(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate

[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate (PubChem CID 129318805) has the molecular formula C12H14FN3O5S and a molecular weight of 331.33 g/mol. Its IUPAC name is [(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate
PubChem CID129318805
Molecular FormulaC12H14FN3O5S
Molecular Weight331.33 g/mol
Exact Mass331.06
IUPAC Name[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate
SMILESCC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](COC(C)=O)O2)cc1F
InChIInChI=1S/C12H14FN3O5S/c1-6(17)14-11-8(13)3-16(12(19)15-11)9-5-22-10(21-9)4-20-7(2)18/h3,9-10H,4-5H2,1-2H3,(H,14,15,17,19)/t9-,10+/m0/s1
InChIKeyLAGVOZAVPQUWPC-VHSXEESVSA-N
XLogP0.49
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate
CID 142441023
[(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate
CID 135347193
[5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid
CID 135347139
butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142440988
[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 12071193
ethyl (2R,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)oxolane-2-carboxylate
CID 11001492
[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)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
CID 58196202
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(ethoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160199
2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate
CID 163790722
(2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 134208580

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate (CID 129318805) is [(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate is CC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](COC(C)=O)O2)cc1F.
What is the InChIKey of [(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate?
The InChIKey is LAGVOZAVPQUWPC-VHSXEESVSA-N. The full InChI is InChI=1S/C12H14FN3O5S/c1-6(17)14-11-8(13)3-16(12(19)15-11)9-5-22-10(21-9)4-20-7(2)18/h3,9-10H,4-5H2,1-2H3,(H,14,15,17,19)/t9-,10+/m0/s1.
What are the key properties of [(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate?
[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate has a molecular weight of 331.33 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate is sourced from PubChem (CID 129318805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).