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

C24H17Cl2FN4O6 — CID 141468512

IUPAC[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@](O)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17Cl2FN4O6/c25-18-16-19(30-23(26)29-18)31(12-28-16)22-24(27,34)17(37-21(33)14-9-5-2-6-10-14)15(36-22)11-35-20(32)13-7-3-1-4-8-13/h1-10,12,15,17,22,34H,11H2/t15-,17-,22-,24+/m1/s1
InChIKeyQHQNRHRFKCJDSL-KTYDFSOMSA-N
MW547.33 g/mol
LogP3.77
Rot. Bonds6

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

[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 141468512) has the molecular formula C24H17Cl2FN4O6 and a molecular weight of 547.33 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID141468512
Molecular FormulaC24H17Cl2FN4O6
Molecular Weight547.33 g/mol
Exact Mass546.05
IUPAC Name[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@](O)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17Cl2FN4O6/c25-18-16-19(30-23(26)29-18)31(12-28-16)22-24(27,34)17(37-21(33)14-9-5-2-6-10-14)15(36-22)11-35-20(32)13-7-3-1-4-8-13/h1-10,12,15,17,22,34H,11H2/t15-,17-,22-,24+/m1/s1
InChIKeyQHQNRHRFKCJDSL-KTYDFSOMSA-N
XLogP3.77
TPSA125.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072
[(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,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 58981367
benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 175083432
[(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 90448694
2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid
CID 151533822
2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 175408390

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate (CID 141468512) is [(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@](O)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is QHQNRHRFKCJDSL-KTYDFSOMSA-N. The full InChI is InChI=1S/C24H17Cl2FN4O6/c25-18-16-19(30-23(26)29-18)31(12-28-16)22-24(27,34)17(37-21(33)14-9-5-2-6-10-14)15(36-22)11-35-20(32)13-7-3-1-4-8-13/h1-10,12,15,17,22,34H,11H2/t15-,17-,22-,24+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 547.33 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 141468512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).