[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate

C18H13ClF2N4O3 — CID 102039381

IUPAC[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C=CC1(F)F)c1ccccc1
InChIInChI=1S/C18H13ClF2N4O3/c19-15-14-16(23-9-22-15)25(10-24-14)13-6-7-18(20,21)12(28-13)8-27-17(26)11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2/t12-,13-/m1/s1
InChIKeyWXIARYNKPQFMEG-CHWSQXEVSA-N
MW406.78 g/mol
LogP3.43
Rot. Bonds4

About [(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate

[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate (PubChem CID 102039381) has the molecular formula C18H13ClF2N4O3 and a molecular weight of 406.78 g/mol. Its IUPAC name is [(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate
PubChem CID102039381
Molecular FormulaC18H13ClF2N4O3
Molecular Weight406.78 g/mol
Exact Mass406.06
IUPAC Name[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C=CC1(F)F)c1ccccc1
InChIInChI=1S/C18H13ClF2N4O3/c19-15-14-16(23-9-22-15)25(10-24-14)13-6-7-18(20,21)12(28-13)8-27-17(26)11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2/t12-,13-/m1/s1
InChIKeyWXIARYNKPQFMEG-CHWSQXEVSA-N
XLogP3.43
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 11326379
[(2S,3S,5R)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 155737427
[(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 167641362
[(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 90448694
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
CID 88525117
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 118705322
benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 175083432
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate?
The IUPAC name of [(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate (CID 102039381) is [(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate?
The canonical SMILES for [(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C=CC1(F)F)c1ccccc1.
What is the InChIKey of [(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate?
The InChIKey is WXIARYNKPQFMEG-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H13ClF2N4O3/c19-15-14-16(23-9-22-15)25(10-24-14)13-6-7-18(20,21)12(28-13)8-27-17(26)11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2/t12-,13-/m1/s1.
What are the key properties of [(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate?
[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate has a molecular weight of 406.78 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate is sourced from PubChem (CID 102039381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).