[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite

C10H12FIN2O5S — CID 144807349

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
SMILESCC1(F)C(O)C(COSI)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H12FIN2O5S/c1-10(11)7(16)5(4-18-20-12)19-8(10)14-3-2-6(15)13-9(14)17/h2-3,5,7-8,16H,4H2,1H3,(H,13,15,17)
InChIKeyFGODAXODQUHGSG-UHFFFAOYSA-N
MW418.18 g/mol
LogP0.54
Rot. Bonds4

About [5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite

[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite (PubChem CID 144807349) has the molecular formula C10H12FIN2O5S and a molecular weight of 418.18 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
PubChem CID144807349
Molecular FormulaC10H12FIN2O5S
Molecular Weight418.18 g/mol
Exact Mass417.95
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
SMILESCC1(F)C(O)C(COSI)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H12FIN2O5S/c1-10(11)7(16)5(4-18-20-12)19-8(10)14-3-2-6(15)13-9(14)17/h2-3,5,7-8,16H,4H2,1H3,(H,13,15,17)
InChIKeyFGODAXODQUHGSG-UHFFFAOYSA-N
XLogP0.54
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.18
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate
CID 172874316
[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 134221087
1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59149391
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuterio(113C)methyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58463518
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 144746837
1-[(5S)-5-(dihydroxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163855944
[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate
CID 145071286
(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde
CID 121314821
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite (CID 144807349) is [5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite is CC1(F)C(O)C(COSI)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite?
The InChIKey is FGODAXODQUHGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FIN2O5S/c1-10(11)7(16)5(4-18-20-12)19-8(10)14-3-2-6(15)13-9(14)17/h2-3,5,7-8,16H,4H2,1H3,(H,13,15,17).
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite?
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite has a molecular weight of 418.18 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite is sourced from PubChem (CID 144807349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).