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

C9H9ClFN2O6P — CID 134243545

IUPAC1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=POC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O
InChIInChI=1S/C9H9ClFN2O6P/c10-9(11)6(15)4(3-18-20-17)19-7(9)13-2-1-5(14)12-8(13)16/h1-2,4,6-7,15H,3H2,(H,12,14,16)/t4-,6-,7-,9-/m1/s1
InChIKeyGIJRIAWTXXBITK-FJGDRVTGSA-N
MW326.60 g/mol
LogP-0.08
Rot. Bonds4

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

1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 134243545) has the molecular formula C9H9ClFN2O6P and a molecular weight of 326.60 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID134243545
Molecular FormulaC9H9ClFN2O6P
Molecular Weight326.60 g/mol
Exact Mass325.99
IUPAC Name1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=POC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O
InChIInChI=1S/C9H9ClFN2O6P/c10-9(11)6(15)4(3-18-20-17)19-7(9)13-2-1-5(14)12-8(13)16/h1-2,4,6-7,15H,3H2,(H,12,14,16)/t4-,6-,7-,9-/m1/s1
InChIKeyGIJRIAWTXXBITK-FJGDRVTGSA-N
XLogP-0.08
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.60
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 118126529
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790
1-[(2R,3R,5S)-3-fluoro-3-methyl-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118327336
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
[[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155931450
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(4R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130383609
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
CID 144807349
[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130322404

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 134243545) is 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=POC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O.
What is the InChIKey of 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is GIJRIAWTXXBITK-FJGDRVTGSA-N. The full InChI is InChI=1S/C9H9ClFN2O6P/c10-9(11)6(15)4(3-18-20-17)19-7(9)13-2-1-5(14)12-8(13)16/h1-2,4,6-7,15H,3H2,(H,12,14,16)/t4-,6-,7-,9-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 326.60 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 134243545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).