1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione

C11H9FN2O4 — CID 90247969

IUPAC1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@@]1(F)[C@H](O)C(=C)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H9FN2O4/c1-3-11(12)8(16)6(2)18-9(11)14-5-4-7(15)13-10(14)17/h1,4-5,8-9,16H,2H2,(H,13,15,17)/t8-,9-,11-/m1/s1
InChIKeyXDCAYJYENPMVAA-FXPVBKGRSA-N
MW252.20 g/mol
LogP-0.72
Rot. Bonds1

About 1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 90247969) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID90247969
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@@]1(F)[C@H](O)C(=C)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H9FN2O4/c1-3-11(12)8(16)6(2)18-9(11)14-5-4-7(15)13-10(14)17/h1,4-5,8-9,16H,2H2,(H,13,15,17)/t8-,9-,11-/m1/s1
InChIKeyXDCAYJYENPMVAA-FXPVBKGRSA-N
XLogP-0.72
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydroxy-3-methyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione
CID 123907819
1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 90251544
1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione
CID 123843202
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126512692
1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393121
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732
ethane;1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 145393369
ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol
CID 144654134
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,3R,5R)-3-(2-chloroethynyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 167374911

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione (CID 90247969) is 1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione is C#C[C@@]1(F)[C@H](O)C(=C)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is XDCAYJYENPMVAA-FXPVBKGRSA-N. The full InChI is InChI=1S/C11H9FN2O4/c1-3-11(12)8(16)6(2)18-9(11)14-5-4-7(15)13-10(14)17/h1,4-5,8-9,16H,2H2,(H,13,15,17)/t8-,9-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 252.20 g/mol, XLogP of -0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 90247969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).