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

C13H14FN3O5 — CID 86586938

IUPAC[(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate
SMILESCC(=O)Nc1nc(=O)n([C@H]2C=C[C@@H](COC(C)=O)O2)cc1F
InChIInChI=1S/C13H14FN3O5/c1-7(18)15-12-10(14)5-17(13(20)16-12)11-4-3-9(22-11)6-21-8(2)19/h3-5,9,11H,6H2,1-2H3,(H,15,16,18,20)/t9-,11+/m0/s1
InChIKeyINSDCVLFCCHSFU-GXSJLCMTSA-N
MW311.27 g/mol
LogP0.36
Rot. Bonds4

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

[(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate (PubChem CID 86586938) has the molecular formula C13H14FN3O5 and a molecular weight of 311.27 g/mol. Its IUPAC name is [(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate
PubChem CID86586938
Molecular FormulaC13H14FN3O5
Molecular Weight311.27 g/mol
Exact Mass311.09
IUPAC Name[(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate
SMILESCC(=O)Nc1nc(=O)n([C@H]2C=C[C@@H](COC(C)=O)O2)cc1F
InChIInChI=1S/C13H14FN3O5/c1-7(18)15-12-10(14)5-17(13(20)16-12)11-4-3-9(22-11)6-21-8(2)19/h3-5,9,11H,6H2,1-2H3,(H,15,16,18,20)/t9-,11+/m0/s1
InChIKeyINSDCVLFCCHSFU-GXSJLCMTSA-N
XLogP0.36
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate?
The IUPAC name of [(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate (CID 86586938) is [(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate is CC(=O)Nc1nc(=O)n([C@H]2C=C[C@@H](COC(C)=O)O2)cc1F.
What is the InChIKey of [(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate?
The InChIKey is INSDCVLFCCHSFU-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H14FN3O5/c1-7(18)15-12-10(14)5-17(13(20)16-12)11-4-3-9(22-11)6-21-8(2)19/h3-5,9,11H,6H2,1-2H3,(H,15,16,18,20)/t9-,11+/m0/s1.
What are the key properties of [(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate?
[(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate has a molecular weight of 311.27 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate is sourced from PubChem (CID 86586938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).