5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one

C14H17FN2O6 — CID 164880897

IUPAC5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(C)C
InChIInChI=1S/C14H17FN2O6/c1-4-8-5-17(13(21)16-11(8)22-7(2)3)12-9(19)10(20)14(15,6-18)23-12/h1,5,7,9-10,12,18-20H,6H2,2-3H3/t9-,10+,12-,14-/m1/s1
InChIKeyFTDILXUQBLTWSG-IQOUGMIPSA-N
MW328.30 g/mol
LogP-1.08
Rot. Bonds4

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

5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one (PubChem CID 164880897) has the molecular formula C14H17FN2O6 and a molecular weight of 328.30 g/mol. Its IUPAC name is 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one.

Molecular Properties

Compound Name5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one
PubChem CID164880897
Molecular FormulaC14H17FN2O6
Molecular Weight328.30 g/mol
Exact Mass328.11
IUPAC Name5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(C)C
InChIInChI=1S/C14H17FN2O6/c1-4-8-5-17(13(21)16-11(8)22-7(2)3)12-9(19)10(20)14(15,6-18)23-12/h1,5,7,9-10,12,18-20H,6H2,2-3H3/t9-,10+,12-,14-/m1/s1
InChIKeyFTDILXUQBLTWSG-IQOUGMIPSA-N
XLogP-1.08
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-4-propan-2-yloxypyrimidin-2-one?
The IUPAC name of 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one (CID 164880897) is 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one.
What is the SMILES notation for 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one?
The canonical SMILES for 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one is C#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(C)C.
What is the InChIKey of 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one?
The InChIKey is FTDILXUQBLTWSG-IQOUGMIPSA-N. The full InChI is InChI=1S/C14H17FN2O6/c1-4-8-5-17(13(21)16-11(8)22-7(2)3)12-9(19)10(20)14(15,6-18)23-12/h1,5,7,9-10,12,18-20H,6H2,2-3H3/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]-4-propan-2-yloxypyrimidin-2-one?
5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-propan-2-yloxypyrimidin-2-one has a molecular weight of 328.30 g/mol, XLogP of -1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4-propan-2-yloxypyrimidin-2-one is sourced from PubChem (CID 164880897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).