[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate

C18H14ClFN4O5 — CID 175075584

IUPAC[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](F)[C@@H](OC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C18H14ClFN4O5/c1-9(25)27-13-11(20)18(29-17(26)10-5-3-2-4-6-10)28-16(13)24-8-23-12-14(19)21-7-22-15(12)24/h2-8,11,13,16,18H,1H3/t11-,13+,16+,18+/m0/s1
InChIKeyBYYHZBYJMDCGOA-DLLRYNTMSA-N
MW420.78 g/mol
LogP2.46
Rot. Bonds4

About [(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate

[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate (PubChem CID 175075584) has the molecular formula C18H14ClFN4O5 and a molecular weight of 420.78 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
PubChem CID175075584
Molecular FormulaC18H14ClFN4O5
Molecular Weight420.78 g/mol
Exact Mass420.06
IUPAC Name[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](F)[C@@H](OC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C18H14ClFN4O5/c1-9(25)27-13-11(20)18(29-17(26)10-5-3-2-4-6-10)28-16(13)24-8-23-12-14(19)21-7-22-15(12)24/h2-8,11,13,16,18H,1H3/t11-,13+,16+,18+/m0/s1
InChIKeyBYYHZBYJMDCGOA-DLLRYNTMSA-N
XLogP2.46
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 118705322
[(4S)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 155408773
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(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,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
CID 88580409
CID 88580409
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
CID 88525117
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate
CID 174023996
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate (CID 175075584) is [(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate is CC(=O)O[C@@H]1[C@H](F)[C@@H](OC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)ncnc21.
What is the InChIKey of [(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate?
The InChIKey is BYYHZBYJMDCGOA-DLLRYNTMSA-N. The full InChI is InChI=1S/C18H14ClFN4O5/c1-9(25)27-13-11(20)18(29-17(26)10-5-3-2-4-6-10)28-16(13)24-8-23-12-14(19)21-7-22-15(12)24/h2-8,11,13,16,18H,1H3/t11-,13+,16+,18+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate?
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate has a molecular weight of 420.78 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate is sourced from PubChem (CID 175075584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).