1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

C10H11ClFNO5 — CID 161284132

IUPAC1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
SMILESO=C1C=CN([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2Cl)C(=O)C1
InChIInChI=1S/C10H11ClFNO5/c11-7-8(17)10(12,4-14)18-9(7)13-2-1-5(15)3-6(13)16/h1-2,7-9,14,17H,3-4H2/t7-,8+,9-,10-/m1/s1
InChIKeyPHSOFPLVFKWEPA-UTINFBMNSA-N
MW279.65 g/mol
LogP-0.72
Rot. Bonds2

About 1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione (PubChem CID 161284132) has the molecular formula C10H11ClFNO5 and a molecular weight of 279.65 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
PubChem CID161284132
Molecular FormulaC10H11ClFNO5
Molecular Weight279.65 g/mol
Exact Mass279.03
IUPAC Name1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
SMILESO=C1C=CN([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2Cl)C(=O)C1
InChIInChI=1S/C10H11ClFNO5/c11-7-8(17)10(12,4-14)18-9(7)13-2-1-5(15)3-6(13)16/h1-2,7-9,14,17H,3-4H2/t7-,8+,9-,10-/m1/s1
InChIKeyPHSOFPLVFKWEPA-UTINFBMNSA-N
XLogP-0.72
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 148778167
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione
CID 134597162
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 98044344
1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione
CID 158127425
1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 126759327
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 126759328
[(2R,3R,4S,5S)-2-(2,4-dioxo-1-pyridinyl)-5-ethyl-5-fluoro-3-(fluoromethyl)-4-methyloxolan-3-yl] benzoate;1-[(2R,3R,4S,5S)-5-fluoro-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 157140700
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 158571341
1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;[(3aS,4S,6R,6aR)-6-(2,4-dioxo-1-pyridinyl)-4-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 161442849
1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione
CID 158624656
1-[(2R,3R,4R,5R)-3-methoxy-4-methyl-5-propan-2-yloxolan-2-yl]pyridine-2,4-dione
CID 157401710

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione (CID 161284132) is 1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione is O=C1C=CN([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2Cl)C(=O)C1.
What is the InChIKey of 1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The InChIKey is PHSOFPLVFKWEPA-UTINFBMNSA-N. The full InChI is InChI=1S/C10H11ClFNO5/c11-7-8(17)10(12,4-14)18-9(7)13-2-1-5(15)3-6(13)16/h1-2,7-9,14,17H,3-4H2/t7-,8+,9-,10-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione has a molecular weight of 279.65 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 161284132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).