[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

C23H20FN3O6 — CID 14583681

IUPAC[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)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)/t16-,18+,19-,20-/m1/s1
InChIKeyXIUZJSGFBJFTNU-GSEOLPGOSA-N
MW453.43 g/mol
LogP2.14
Rot. Bonds6

About [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 14583681) has the molecular formula C23H20FN3O6 and a molecular weight of 453.43 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID14583681
Molecular FormulaC23H20FN3O6
Molecular Weight453.43 g/mol
Exact Mass453.13
IUPAC Name[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)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)/t16-,18+,19-,20-/m1/s1
InChIKeyXIUZJSGFBJFTNU-GSEOLPGOSA-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 ≤ 500453.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (CID 14583681) is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c(=O)n1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is XIUZJSGFBJFTNU-GSEOLPGOSA-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)/t16-,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 453.43 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 [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 14583681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).