[(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

C31H34F4N2O11 — CID 157140700

IUPAC[(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
SMILESCC[C@@]1(F)O[C@@H](N2C=CC(=O)CC2=O)[C@](CF)(OC(=O)c2ccccc2)[C@@H]1C.O=C1C=CN([C@@H]2O[C@](F)(CO)[C@@H](O)[C@]2(O)CF)C(=O)C1
InChIInChI=1S/C20H21F2NO5.C11H13F2NO6/c1-3-20(22)13(2)19(12-21,27-17(26)14-7-5-4-6-8-14)18(28-20)23-10-9-15(24)11-16(23)25;12-4-10(19)8(18)11(13,5-15)20-9(10)14-2-1-6(16)3-7(14)17/h4-10,13,18H,3,11-12H2,1-2H3;1-2,8-9,15,18-19H,3-5H2/t13-,18+,19+,20+;8-,9+,10+,11+/m00/s1
InChIKeyAKDOWRJXMOSBID-QJCORYERSA-N
MW686.61 g/mol
LogP1.31
Rot. Bonds8

About [(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

[(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 (PubChem CID 157140700) has the molecular formula C31H34F4N2O11 and a molecular weight of 686.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157140700
Molecular FormulaC31H34F4N2O11
Molecular Weight686.61 g/mol
Exact Mass686.21
IUPAC Name[(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
SMILESCC[C@@]1(F)O[C@@H](N2C=CC(=O)CC2=O)[C@](CF)(OC(=O)c2ccccc2)[C@@H]1C.O=C1C=CN([C@@H]2O[C@](F)(CO)[C@@H](O)[C@]2(O)CF)C(=O)C1
InChIInChI=1S/C20H21F2NO5.C11H13F2NO6/c1-3-20(22)13(2)19(12-21,27-17(26)14-7-5-4-6-8-14)18(28-20)23-10-9-15(24)11-16(23)25;12-4-10(19)8(18)11(13,5-15)20-9(10)14-2-1-6(16)3-7(14)17/h4-10,13,18H,3,11-12H2,1-2H3;1-2,8-9,15,18-19H,3-5H2/t13-,18+,19+,20+;8-,9+,10+,11+/m00/s1
InChIKeyAKDOWRJXMOSBID-QJCORYERSA-N
XLogP1.31
TPSA180.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.61
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;[(2R,3R,4R)-2-(2,4-dioxo-1-pyridinyl)-3,4-dimethyl-5-methylideneoxolan-3-yl] acetate;[(2R,3R,4S,5S)-2-(2,4-dioxo-1-pyridinyl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate;[(2R,3R,4S,5R)-2-(2,4-dioxo-1-pyridinyl)-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] acetate;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione
CID 159673779
1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 161284132
[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate
CID 118594426
[(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate
CID 90248174
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-[(3aR,4R,6R,6aR)-3a-ethynyl-6-(hydroxymethyl)spiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aR)-3a-ethynyl-6-(iodomethyl)spiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyridine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-ethyl-3a-ethynylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyridine-2,4-dione;[(2R,3R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-3-ethenyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate;[(2R,3S,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate;[(2R,3S,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate;1-[(2R,3R,4S,5S)-3-ethenyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5S)-3-ethynyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyridine-2,4-dione
CID 161257686
[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126723883
[(2R,3R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-3-ethenyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate;[(2R,3S,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate;[(2R,3S,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate;3-benzoyl-1-[(2R,3R,4S,5S)-3-ethenyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyridine-2,4-dione;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161274904
1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,5-difluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-3,5-difluoro-5-(iodomethyl)-3,4-dimethyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione;methane
CID 160991449
1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 123624126
bis(1-[(6aS,8R,9R,9aS)-6a-fluoro-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S)-3,4-dihydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione;[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate;[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-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]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-fluoro-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 161070778
[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 118012822

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@]1(F)O[C@@H](N2C=CC(=O)CC2=O)[C@](CF)(OC(=O)c2ccccc2)[C@@H]1C.O=C1C=CN([C@@H]2O[C@](F)(CO)[C@@H](O)[C@]2(O)CF)C(=O)C1.
What is the InChIKey of [(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?
The InChIKey is AKDOWRJXMOSBID-QJCORYERSA-N. The full InChI is InChI=1S/C20H21F2NO5.C11H13F2NO6/c1-3-20(22)13(2)19(12-21,27-17(26)14-7-5-4-6-8-14)18(28-20)23-10-9-15(24)11-16(23)25;12-4-10(19)8(18)11(13,5-15)20-9(10)14-2-1-6(16)3-7(14)17/h4-10,13,18H,3,11-12H2,1-2H3;1-2,8-9,15,18-19H,3-5H2/t13-,18+,19+,20+;8-,9+,10+,11+/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 686.61 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157140700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).