[(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate

C14H19FN2O6 — CID 151326056

IUPAC[(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate
SMILESCCOc1nc(=O)n([C@H]2C[C@H](OC(=O)CC)[C@@H](CO)O2)cc1F
InChIInChI=1S/C14H19FN2O6/c1-3-12(19)23-9-5-11(22-10(9)7-18)17-6-8(15)13(21-4-2)16-14(17)20/h6,9-11,18H,3-5,7H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyOHLQUMGVOCRGQG-HBNTYKKESA-N
MW330.31 g/mol
LogP0.38
Rot. Bonds6

About [(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate

[(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate (PubChem CID 151326056) has the molecular formula C14H19FN2O6 and a molecular weight of 330.31 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate
PubChem CID151326056
Molecular FormulaC14H19FN2O6
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name[(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate
SMILESCCOc1nc(=O)n([C@H]2C[C@H](OC(=O)CC)[C@@H](CO)O2)cc1F
InChIInChI=1S/C14H19FN2O6/c1-3-12(19)23-9-5-11(22-10(9)7-18)17-6-8(15)13(21-4-2)16-14(17)20/h6,9-11,18H,3-5,7H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyOHLQUMGVOCRGQG-HBNTYKKESA-N
XLogP0.38
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate?
The IUPAC name of [(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate (CID 151326056) is [(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate is CCOc1nc(=O)n([C@H]2C[C@H](OC(=O)CC)[C@@H](CO)O2)cc1F.
What is the InChIKey of [(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate?
The InChIKey is OHLQUMGVOCRGQG-HBNTYKKESA-N. The full InChI is InChI=1S/C14H19FN2O6/c1-3-12(19)23-9-5-11(22-10(9)7-18)17-6-8(15)13(21-4-2)16-14(17)20/h6,9-11,18H,3-5,7H2,1-2H3/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate?
[(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate has a molecular weight of 330.31 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-ethoxy-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate is sourced from PubChem (CID 151326056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).