[3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate

C23H18BrFN2O7 — CID 134273402

IUPAC[3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2cc(Br)c(=O)[nH]c2=O)C(F)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18BrFN2O7/c24-15-11-27(23(31)26-19(15)28)20-17(25)18(34-22(30)14-9-5-2-6-10-14)16(33-20)12-32-21(29)13-7-3-1-4-8-13/h1-11,16-18,20H,12H2,(H,26,28,31)
InChIKeyZUEZUNSMNFNCLZ-UHFFFAOYSA-N
MW533.31 g/mol
LogP2.62
Rot. Bonds6

About [3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate

[3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 134273402) has the molecular formula C23H18BrFN2O7 and a molecular weight of 533.31 g/mol. Its IUPAC name is [3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID134273402
Molecular FormulaC23H18BrFN2O7
Molecular Weight533.31 g/mol
Exact Mass532.03
IUPAC Name[3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2cc(Br)c(=O)[nH]c2=O)C(F)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18BrFN2O7/c24-15-11-27(23(31)26-19(15)28)20-17(25)18(34-22(30)14-9-5-2-6-10-14)16(33-20)12-32-21(29)13-7-3-1-4-8-13/h1-11,16-18,20H,12H2,(H,26,28,31)
InChIKeyZUEZUNSMNFNCLZ-UHFFFAOYSA-N
XLogP2.62
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(5-(76Br)bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10984254
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 90722780
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
CID 10005546
[3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 18458126
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 118205082
[(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 166642238
[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 169242858

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate (CID 134273402) is [3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2cc(Br)c(=O)[nH]c2=O)C(F)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is ZUEZUNSMNFNCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN2O7/c24-15-11-27(23(31)26-19(15)28)20-17(25)18(34-22(30)14-9-5-2-6-10-14)16(33-20)12-32-21(29)13-7-3-1-4-8-13/h1-11,16-18,20H,12H2,(H,26,28,31).
What are the key properties of [3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?
[3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 533.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134273402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).