1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione

C13H20FN2O4+ — CID 163828452

IUPAC1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione
SMILESCC(C)C[C@H]1[OH+][C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C13H19FN2O4/c1-7(2)6-8-10(18)13(3,14)11(20-8)16-5-4-9(17)15-12(16)19/h4-5,7-8,10-11,18H,6H2,1-3H3,(H,15,17,19)/p+1/t8-,10-,11-,13-/m1/s1
InChIKeyOBOWTZNMOZNCAB-UORFTKCHSA-O
MW287.31 g/mol
LogP0.08
Rot. Bonds3

About 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione (PubChem CID 163828452) has the molecular formula C13H20FN2O4+ and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione
PubChem CID163828452
Molecular FormulaC13H20FN2O4+
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione
SMILESCC(C)C[C@H]1[OH+][C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C13H19FN2O4/c1-7(2)6-8-10(18)13(3,14)11(20-8)16-5-4-9(17)15-12(16)19/h4-5,7-8,10-11,18H,6H2,1-3H3,(H,15,17,19)/p+1/t8-,10-,11-,13-/m1/s1
InChIKeyOBOWTZNMOZNCAB-UORFTKCHSA-O
XLogP0.08
TPSA87.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
1-[(5S)-5-(dihydroxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163855944
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carboxylic acid
CID 121325170
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118012832
1-[(3S)-3-(2-methylpropyl)cyclopentyl]pyrimidine-2,4-dione
CID 138660104
1-[3,3-difluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 123360524
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-4-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 122579815

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione (CID 163828452) is 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione is CC(C)C[C@H]1[OH+][C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione?
The InChIKey is OBOWTZNMOZNCAB-UORFTKCHSA-O. The full InChI is InChI=1S/C13H19FN2O4/c1-7(2)6-8-10(18)13(3,14)11(20-8)16-5-4-9(17)15-12(16)19/h4-5,7-8,10-11,18H,6H2,1-3H3,(H,15,17,19)/p+1/t8-,10-,11-,13-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione has a molecular weight of 287.31 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 163828452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).