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

C16H19FN2O7 — CID 164880899

IUPAC[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,2-dimethylpropanoate
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(=O)C(C)(C)C
InChIInChI=1S/C16H19FN2O7/c1-5-8-6-19(12-9(21)10(22)16(17,7-20)26-12)14(24)18-11(8)25-13(23)15(2,3)4/h1,6,9-10,12,20-22H,7H2,2-4H3/t9-,10+,12-,16-/m1/s1
InChIKeyOIAZPIMTJKZUOE-DXCMXYRUSA-N
MW370.33 g/mol
LogP-0.92
Rot. Bonds3

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

[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,2-dimethylpropanoate (PubChem CID 164880899) has the molecular formula C16H19FN2O7 and a molecular weight of 370.33 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] 2,2-dimethylpropanoate.

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] 2,2-dimethylpropanoate
PubChem CID164880899
Molecular FormulaC16H19FN2O7
Molecular Weight370.33 g/mol
Exact Mass370.12
IUPAC Name[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,2-dimethylpropanoate
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(=O)C(C)(C)C
InChIInChI=1S/C16H19FN2O7/c1-5-8-6-19(12-9(21)10(22)16(17,7-20)26-12)14(24)18-11(8)25-13(23)15(2,3)4/h1,6,9-10,12,20-22H,7H2,2-4H3/t9-,10+,12-,16-/m1/s1
InChIKeyOIAZPIMTJKZUOE-DXCMXYRUSA-N
XLogP-0.92
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 5-0.92
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] 2,2-dimethylpropanoate?
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] 2,2-dimethylpropanoate (CID 164880899) is [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,2-dimethylpropanoate.
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] 2,2-dimethylpropanoate?
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] 2,2-dimethylpropanoate is C#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(=O)C(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] 2,2-dimethylpropanoate?
The InChIKey is OIAZPIMTJKZUOE-DXCMXYRUSA-N. The full InChI is InChI=1S/C16H19FN2O7/c1-5-8-6-19(12-9(21)10(22)16(17,7-20)26-12)14(24)18-11(8)25-13(23)15(2,3)4/h1,6,9-10,12,20-22H,7H2,2-4H3/t9-,10+,12-,16-/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] 2,2-dimethylpropanoate?
[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,2-dimethylpropanoate has a molecular weight of 370.33 g/mol, XLogP of -0.92, 3 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 164880899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).