[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C12H14FIN2O5 — CID 58287989

IUPAC[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](F)C1OC(C)=O
InChIInChI=1S/C12H14FIN2O5/c1-3-7-9(20-5(2)17)8(13)11(21-7)16-4-6(14)10(18)15-12(16)19/h4,7-9,11H,3H2,1-2H3,(H,15,18,19)/t7-,8+,9?,11-/m1/s1
InChIKeyDIJOUEIGBMZSAG-GQEBFOJWSA-N
MW412.16 g/mol
LogP0.72
Rot. Bonds3

About [(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 58287989) has the molecular formula C12H14FIN2O5 and a molecular weight of 412.16 g/mol. Its IUPAC name is [(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID58287989
Molecular FormulaC12H14FIN2O5
Molecular Weight412.16 g/mol
Exact Mass411.99
IUPAC Name[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](F)C1OC(C)=O
InChIInChI=1S/C12H14FIN2O5/c1-3-7-9(20-5(2)17)8(13)11(21-7)16-4-6(14)10(18)15-12(16)19/h4,7-9,11H,3H2,1-2H3,(H,15,18,19)/t7-,8+,9?,11-/m1/s1
InChIKeyDIJOUEIGBMZSAG-GQEBFOJWSA-N
XLogP0.72
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 118262381
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 118262374
sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate
CID 175677153
[(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 118149146
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461244
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[(2R,3R,4S,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 7565814
[(2R,3S,5R)-3-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 18648376
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 172869593
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 170212829

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 58287989) is [(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](F)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is DIJOUEIGBMZSAG-GQEBFOJWSA-N. The full InChI is InChI=1S/C12H14FIN2O5/c1-3-7-9(20-5(2)17)8(13)11(21-7)16-4-6(14)10(18)15-12(16)19/h4,7-9,11H,3H2,1-2H3,(H,15,18,19)/t7-,8+,9?,11-/m1/s1.
What are the key properties of [(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 412.16 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 58287989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).