[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate

C23H20FN3O6 — CID 69098034

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
SMILESNc1ccn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2[18F])c(=O)n1
InChIInChI=1S/C23H20FN3O6/c24-18-19(33-22(29)15-9-5-2-6-10-15)16(13-31-21(28)14-7-3-1-4-8-14)32-20(18)27-12-11-17(25)26-23(27)30/h1-12,16,18-20H,13H2,(H2,25,26,30)/i24-1
InChIKeyXIUZJSGFBJFTNU-MIGPCILRSA-N
MW452.43 g/mol
LogP2.14
Rot. Bonds6

About [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate

[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate (PubChem CID 69098034) has the molecular formula C23H20FN3O6 and a molecular weight of 452.43 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
PubChem CID69098034
Molecular FormulaC23H20FN3O6
Molecular Weight452.43 g/mol
Exact Mass452.14
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
SMILESNc1ccn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2[18F])c(=O)n1
InChIInChI=1S/C23H20FN3O6/c24-18-19(33-22(29)15-9-5-2-6-10-15)16(13-31-21(28)14-7-3-1-4-8-14)32-20(18)27-12-11-17(25)26-23(27)30/h1-12,16,18-20H,13H2,(H2,25,26,30)/i24-1
InChIKeyXIUZJSGFBJFTNU-MIGPCILRSA-N
XLogP2.14
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522
[(2R,3R,4R,5R)-5-[5-amino-4-(2-aminoacetyl)imidazol-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70192224
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 134273402
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(5-(76Br)bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10984254
[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10837334
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 140549413
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 125033423

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate (CID 69098034) is [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate is Nc1ccn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2[18F])c(=O)n1.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate?
The InChIKey is XIUZJSGFBJFTNU-MIGPCILRSA-N. The full InChI is InChI=1S/C23H20FN3O6/c24-18-19(33-22(29)15-9-5-2-6-10-15)16(13-31-21(28)14-7-3-1-4-8-14)32-20(18)27-12-11-17(25)26-23(27)30/h1-12,16,18-20H,13H2,(H2,25,26,30)/i24-1.
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate?
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate has a molecular weight of 452.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 69098034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).