[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate

C24H17Cl2FN4O5 — CID 58776118

IUPAC[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](F)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17Cl2FN4O5/c25-19-17-20(30-24(26)29-19)31(12-28-17)21-16(27)18(36-23(33)14-9-5-2-6-10-14)15(35-21)11-34-22(32)13-7-3-1-4-8-13/h1-10,12,15-16,18,21H,11H2/t15-,16+,18?,21-/m1/s1
InChIKeyWDDFXGQXXQAPHG-OTNVPEFLSA-N
MW531.33 g/mol
LogP4.45
Rot. Bonds6

About [(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate

[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 58776118) has the molecular formula C24H17Cl2FN4O5 and a molecular weight of 531.33 g/mol. Its IUPAC name is [(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID58776118
Molecular FormulaC24H17Cl2FN4O5
Molecular Weight531.33 g/mol
Exact Mass530.06
IUPAC Name[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](F)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17Cl2FN4O5/c25-19-17-20(30-24(26)29-19)31(12-28-17)21-16(27)18(36-23(33)14-9-5-2-6-10-14)15(35-21)11-34-22(32)13-7-3-1-4-8-13/h1-10,12,15-16,18,21H,11H2/t15-,16+,18?,21-/m1/s1
InChIKeyWDDFXGQXXQAPHG-OTNVPEFLSA-N
XLogP4.45
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
CID 88525117
[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 141468512
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate
CID 101334767
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2R,3R,4R,5R)-5-[5-amino-4-(2-aminoacetyl)imidazol-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70192224
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
CID 58444213

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate (CID 58776118) is [(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](F)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is WDDFXGQXXQAPHG-OTNVPEFLSA-N. The full InChI is InChI=1S/C24H17Cl2FN4O5/c25-19-17-20(30-24(26)29-19)31(12-28-17)21-16(27)18(36-23(33)14-9-5-2-6-10-14)15(35-21)11-34-22(32)13-7-3-1-4-8-13/h1-10,12,15-16,18,21H,11H2/t15-,16+,18?,21-/m1/s1.
What are the key properties of [(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate?
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 531.33 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 58776118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).