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

C14H15FN2O7 — CID 164880906

IUPAC[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(=O)CC
InChIInChI=1S/C14H15FN2O7/c1-3-7-5-17(13(22)16-11(7)23-8(19)4-2)12-9(20)10(21)14(15,6-18)24-12/h1,5,9-10,12,18,20-21H,4,6H2,2H3/t9-,10+,12-,14-/m1/s1
InChIKeyRNJJGXFRYUGPAQ-IQOUGMIPSA-N
MW342.28 g/mol
LogP-1.55
Rot. Bonds4

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

[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate (PubChem CID 164880906) has the molecular formula C14H15FN2O7 and a molecular weight of 342.28 g/mol. Its IUPAC name is [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate.

Molecular Properties

Compound Name[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate
PubChem CID164880906
Molecular FormulaC14H15FN2O7
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(=O)CC
InChIInChI=1S/C14H15FN2O7/c1-3-7-5-17(13(22)16-11(7)23-8(19)4-2)12-9(20)10(21)14(15,6-18)24-12/h1,5,9-10,12,18,20-21H,4,6H2,2H3/t9-,10+,12-,14-/m1/s1
InChIKeyRNJJGXFRYUGPAQ-IQOUGMIPSA-N
XLogP-1.55
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate?
The IUPAC name of [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate (CID 164880906) is [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate.
What is the SMILES notation for [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate?
The canonical SMILES for [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate is C#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(=O)CC.
What is the InChIKey of [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate?
The InChIKey is RNJJGXFRYUGPAQ-IQOUGMIPSA-N. The full InChI is InChI=1S/C14H15FN2O7/c1-3-7-5-17(13(22)16-11(7)23-8(19)4-2)12-9(20)10(21)14(15,6-18)24-12/h1,5,9-10,12,18,20-21H,4,6H2,2H3/t9-,10+,12-,14-/m1/s1.
What are the key properties of [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate?
[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate has a molecular weight of 342.28 g/mol, XLogP of -1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] propanoate is sourced from PubChem (CID 164880906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).