[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

C16H14FIN2O7 — CID 67944010

IUPAC[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESO=C(O[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H14FIN2O7/c17-16(27-13(24)8-4-2-1-3-5-8)11(22)10(7-21)26-14(16)20-6-9(18)12(23)19-15(20)25/h1-6,10-11,14,21-22H,7H2,(H,19,23,25)/t10-,11-,14-,16-/m1/s1
InChIKeyNHSIMNOFASGXGR-MMYVAXCBSA-N
MW492.20 g/mol
LogP-0.09
Rot. Bonds4

About [(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 67944010) has the molecular formula C16H14FIN2O7 and a molecular weight of 492.20 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
PubChem CID67944010
Molecular FormulaC16H14FIN2O7
Molecular Weight492.20 g/mol
Exact Mass491.98
IUPAC Name[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESO=C(O[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H14FIN2O7/c17-16(27-13(24)8-4-2-1-3-5-8)11(22)10(7-21)26-14(16)20-6-9(18)12(23)19-15(20)25/h1-6,10-11,14,21-22H,7H2,(H,19,23,25)/t10-,11-,14-,16-/m1/s1
InChIKeyNHSIMNOFASGXGR-MMYVAXCBSA-N
XLogP-0.09
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.20
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 67944008
1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 59878083
[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 90722780
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
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 122372741
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
CID 122372739
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate
CID 175677153
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione
CID 57270079
1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-iodopyrimidine-2,4-dione
CID 67045394

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (CID 67944010) is [(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is O=C(O[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is NHSIMNOFASGXGR-MMYVAXCBSA-N. The full InChI is InChI=1S/C16H14FIN2O7/c17-16(27-13(24)8-4-2-1-3-5-8)11(22)10(7-21)26-14(16)20-6-9(18)12(23)19-15(20)25/h1-6,10-11,14,21-22H,7H2,(H,19,23,25)/t10-,11-,14-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 492.20 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 67944010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).