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

C14H13FN2O6 — CID 167445838

IUPAC5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-2-one
SMILESC#CCOc1nc(=O)n([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)cc1C#C
InChIInChI=1S/C14H13FN2O6/c1-3-5-22-11-8(4-2)6-17(13(21)16-11)12-9(19)10(20)14(15,7-18)23-12/h1-2,6,9-10,12,18-20H,5,7H2/t9-,10+,12-,14-/m1/s1
InChIKeyQWLFYLRXBLEGIF-IQOUGMIPSA-N
MW324.26 g/mol
LogP-1.85
Rot. Bonds4

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

5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-2-one (PubChem CID 167445838) has the molecular formula C14H13FN2O6 and a molecular weight of 324.26 g/mol. Its IUPAC name is 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-2-one.

Molecular Properties

Compound Name5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-2-one
PubChem CID167445838
Molecular FormulaC14H13FN2O6
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-2-one
SMILESC#CCOc1nc(=O)n([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)cc1C#C
InChIInChI=1S/C14H13FN2O6/c1-3-5-22-11-8(4-2)6-17(13(21)16-11)12-9(19)10(20)14(15,7-18)23-12/h1-2,6,9-10,12,18-20H,5,7H2/t9-,10+,12-,14-/m1/s1
InChIKeyQWLFYLRXBLEGIF-IQOUGMIPSA-N
XLogP-1.85
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(3-methylbut-2-enoxy)pyrimidin-2-one
CID 174036001
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-propan-2-yloxypyrimidin-2-one
CID 174036024
5-chloro-4-(2-cyclopentylideneethoxy)-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174035988
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
CID 164880886
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
(2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
CID 164880890
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805
4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
ethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 54029608
(2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
CID 177083788
[(2R,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18397426

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-prop-2-ynoxypyrimidin-2-one?
The IUPAC name of 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-2-one (CID 167445838) is 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-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-prop-2-ynoxypyrimidin-2-one?
The canonical SMILES for 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-2-one is C#CCOc1nc(=O)n([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)cc1C#C.
What is the InChIKey of 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-2-one?
The InChIKey is QWLFYLRXBLEGIF-IQOUGMIPSA-N. The full InChI is InChI=1S/C14H13FN2O6/c1-3-5-22-11-8(4-2)6-17(13(21)16-11)12-9(19)10(20)14(15,7-18)23-12/h1-2,6,9-10,12,18-20H,5,7H2/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-prop-2-ynoxypyrimidin-2-one?
5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-prop-2-ynoxypyrimidin-2-one has a molecular weight of 324.26 g/mol, XLogP of -1.85, 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-prop-2-ynoxypyrimidin-2-one is sourced from PubChem (CID 167445838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).