1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C14H21FN2O6 — CID 130425924

IUPAC1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)(CF)C1O
InChIInChI=1S/C14H21FN2O6/c1-2-3-6-22-7-9-11(19)14(21,8-15)12(23-9)17-5-4-10(18)16-13(17)20/h4-5,9,11-12,19,21H,2-3,6-8H2,1H3,(H,16,18,20)/t9-,11?,12-,14-/m1/s1
InChIKeyBKRXQAAHWCFOGL-VXYFJCLZSA-N
MW332.33 g/mol
LogP-0.69
Rot. Bonds7

About 1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 130425924) has the molecular formula C14H21FN2O6 and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID130425924
Molecular FormulaC14H21FN2O6
Molecular Weight332.33 g/mol
Exact Mass332.14
IUPAC Name1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)(CF)C1O
InChIInChI=1S/C14H21FN2O6/c1-2-3-6-22-7-9-11(19)14(21,8-15)12(23-9)17-5-4-10(18)16-13(17)20/h4-5,9,11-12,19,21H,2-3,6-8H2,1H3,(H,16,18,20)/t9-,11?,12-,14-/m1/s1
InChIKeyBKRXQAAHWCFOGL-VXYFJCLZSA-N
XLogP-0.69
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-fluoro-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123897857
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
1-[(2R,3R,4R,5R)-3-(ethoxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16757123
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate
CID 172874316
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
CID 144807349
methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate
CID 71241389
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 123930916
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790
2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde
CID 90175875

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 130425924) is 1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is CCCCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)(CF)C1O.
What is the InChIKey of 1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is BKRXQAAHWCFOGL-VXYFJCLZSA-N. The full InChI is InChI=1S/C14H21FN2O6/c1-2-3-6-22-7-9-11(19)14(21,8-15)12(23-9)17-5-4-10(18)16-13(17)20/h4-5,9,11-12,19,21H,2-3,6-8H2,1H3,(H,16,18,20)/t9-,11?,12-,14-/m1/s1.
What are the key properties of 1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 332.33 g/mol, XLogP of -0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 130425924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).