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

C16H14FIN2O7 — CID 67944008

IUPAC[(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@](O)(F)[C@@H]1O)c1ccccc1
InChIInChI=1S/C16H14FIN2O7/c17-16(25)11(21)10(7-26-13(23)8-4-2-1-3-5-8)27-14(16)20-6-9(18)12(22)19-15(20)24/h1-6,10-11,14,21,25H,7H2,(H,19,22,24)/t10-,11-,14-,16-/m1/s1
InChIKeyWPDGJLCZAPADPQ-MMYVAXCBSA-N
MW492.20 g/mol
LogP-0.09
Rot. Bonds4

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

[(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 67944008) has the molecular formula C16H14FIN2O7 and a molecular weight of 492.20 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID67944008
Molecular FormulaC16H14FIN2O7
Molecular Weight492.20 g/mol
Exact Mass491.98
IUPAC Name[(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@](O)(F)[C@@H]1O)c1ccccc1
InChIInChI=1S/C16H14FIN2O7/c17-16(25)11(21)10(7-26-13(23)8-4-2-1-3-5-8)27-14(16)20-6-9(18)12(22)19-15(20)24/h1-6,10-11,14,21,25H,7H2,(H,19,22,24)/t10-,11-,14-,16-/m1/s1
InChIKeyWPDGJLCZAPADPQ-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,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 67944010
[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 90722780
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 122372741
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(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,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(5-(76Br)bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10984254
[3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 134273402
[(2S,3R,5S)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170630455

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 67944008) is [(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@](O)(F)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is WPDGJLCZAPADPQ-MMYVAXCBSA-N. The full InChI is InChI=1S/C16H14FIN2O7/c17-16(25)11(21)10(7-26-13(23)8-4-2-1-3-5-8)27-14(16)20-6-9(18)12(22)19-15(20)24/h1-6,10-11,14,21,25H,7H2,(H,19,22,24)/t10-,11-,14-,16-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 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,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 67944008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).