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

C23H20FN3O6 — CID 166734210

IUPAC[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate
SMILESNc1ccn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@](F)(COC(=O)c3ccccc3)O2)c(=O)n1
InChIInChI=1S/C23H20FN3O6/c24-23(14-31-20(28)15-7-3-1-4-8-15)17(32-21(29)16-9-5-2-6-10-16)13-19(33-23)27-12-11-18(25)26-22(27)30/h1-12,17,19H,13-14H2,(H2,25,26,30)/t17-,19+,23+/m0/s1
InChIKeyKISPQPJDGSFCTQ-GEQKSPFYSA-N
MW453.43 g/mol
LogP2.49
Rot. Bonds6

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

[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate (PubChem CID 166734210) has the molecular formula C23H20FN3O6 and a molecular weight of 453.43 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate
PubChem CID166734210
Molecular FormulaC23H20FN3O6
Molecular Weight453.43 g/mol
Exact Mass453.13
IUPAC Name[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate
SMILESNc1ccn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@](F)(COC(=O)c3ccccc3)O2)c(=O)n1
InChIInChI=1S/C23H20FN3O6/c24-23(14-31-20(28)15-7-3-1-4-8-15)17(32-21(29)16-9-5-2-6-10-16)13-19(33-23)27-12-11-18(25)26-22(27)30/h1-12,17,19H,13-14H2,(H2,25,26,30)/t17-,19+,23+/m0/s1
InChIKeyKISPQPJDGSFCTQ-GEQKSPFYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90247878
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126553862
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 129150056
[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 123230973
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 129147954
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123206309
[(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 67965834
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 123858985

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate (CID 166734210) is [(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate is Nc1ccn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@](F)(COC(=O)c3ccccc3)O2)c(=O)n1.
What is the InChIKey of [(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is KISPQPJDGSFCTQ-GEQKSPFYSA-N. The full InChI is InChI=1S/C23H20FN3O6/c24-23(14-31-20(28)15-7-3-1-4-8-15)17(32-21(29)16-9-5-2-6-10-16)13-19(33-23)27-12-11-18(25)26-22(27)30/h1-12,17,19H,13-14H2,(H2,25,26,30)/t17-,19+,23+/m0/s1.
What are the key properties of [(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate?
[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 453.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 166734210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).