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

C16H19FN2O6 — CID 174036001

IUPAC5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(3-methylbut-2-enoxy)pyrimidin-2-one
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OCC=C(C)C
InChIInChI=1S/C16H19FN2O6/c1-4-10-7-19(14-11(21)12(22)16(17,8-20)25-14)15(23)18-13(10)24-6-5-9(2)3/h1,5,7,11-12,14,20-22H,6,8H2,2-3H3/t11-,12+,14-,16-/m1/s1
InChIKeyUFLLFHJEGSVPOY-FAXLKDOZSA-N
MW354.33 g/mol
LogP-0.52
Rot. Bonds5

About 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

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 (PubChem CID 174036001) has the molecular formula C16H19FN2O6 and a molecular weight of 354.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(3-methylbut-2-enoxy)pyrimidin-2-one
PubChem CID174036001
Molecular FormulaC16H19FN2O6
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(3-methylbut-2-enoxy)pyrimidin-2-one
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OCC=C(C)C
InChIInChI=1S/C16H19FN2O6/c1-4-10-7-19(14-11(21)12(22)16(17,8-20)25-14)15(23)18-13(10)24-6-5-9(2)3/h1,5,7,11-12,14,20-22H,6,8H2,2-3H3/t11-,12+,14-,16-/m1/s1
InChIKeyUFLLFHJEGSVPOY-FAXLKDOZSA-N
XLogP-0.52
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-ynoxypyrimidin-2-one
CID 167445838
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]-5-methyl-4-propan-2-yloxypyrimidin-2-one
CID 174036024
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
CID 164880886
[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate
CID 177260929
(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-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
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-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 66725718
4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
(2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
CID 177083788

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-(3-methylbut-2-enoxy)pyrimidin-2-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OCC=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]-4-(3-methylbut-2-enoxy)pyrimidin-2-one?
The InChIKey is UFLLFHJEGSVPOY-FAXLKDOZSA-N. The full InChI is InChI=1S/C16H19FN2O6/c1-4-10-7-19(14-11(21)12(22)16(17,8-20)25-14)15(23)18-13(10)24-6-5-9(2)3/h1,5,7,11-12,14,20-22H,6,8H2,2-3H3/t11-,12+,14-,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]-4-(3-methylbut-2-enoxy)pyrimidin-2-one?
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 has a molecular weight of 354.33 g/mol, XLogP of -0.52, 5 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-(3-methylbut-2-enoxy)pyrimidin-2-one is sourced from PubChem (CID 174036001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).