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

C15H17FN2O7 — CID 164880896

IUPAC[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] 2-methylpropanoate
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(=O)C(C)C
InChIInChI=1S/C15H17FN2O7/c1-4-8-5-18(12-9(20)10(21)15(16,6-19)25-12)14(23)17-11(8)24-13(22)7(2)3/h1,5,7,9-10,12,19-21H,6H2,2-3H3/t9-,10+,12-,15-/m1/s1
InChIKeyOOTFCLVEAQTJBV-KVQFHVITSA-N
MW356.31 g/mol
LogP-1.31
Rot. Bonds4

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

[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] 2-methylpropanoate (PubChem CID 164880896) has the molecular formula C15H17FN2O7 and a molecular weight of 356.31 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] 2-methylpropanoate.

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] 2-methylpropanoate
PubChem CID164880896
Molecular FormulaC15H17FN2O7
Molecular Weight356.31 g/mol
Exact Mass356.10
IUPAC Name[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] 2-methylpropanoate
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(=O)C(C)C
InChIInChI=1S/C15H17FN2O7/c1-4-8-5-18(12-9(20)10(21)15(16,6-19)25-12)14(23)17-11(8)24-13(22)7(2)3/h1,5,7,9-10,12,19-21H,6H2,2-3H3/t9-,10+,12-,15-/m1/s1
InChIKeyOOTFCLVEAQTJBV-KVQFHVITSA-N
XLogP-1.31
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 5-1.31
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] 2-methylpropanoate?
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] 2-methylpropanoate (CID 164880896) is [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] 2-methylpropanoate.
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] 2-methylpropanoate?
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] 2-methylpropanoate is C#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(=O)C(C)C.
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] 2-methylpropanoate?
The InChIKey is OOTFCLVEAQTJBV-KVQFHVITSA-N. The full InChI is InChI=1S/C15H17FN2O7/c1-4-8-5-18(12-9(20)10(21)15(16,6-19)25-12)14(23)17-11(8)24-13(22)7(2)3/h1,5,7,9-10,12,19-21H,6H2,2-3H3/t9-,10+,12-,15-/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] 2-methylpropanoate?
[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] 2-methylpropanoate has a molecular weight of 356.31 g/mol, XLogP of -1.31, 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] 2-methylpropanoate is sourced from PubChem (CID 164880896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).