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

C20H18ClFN4O5 — CID 118705322

IUPAC[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate
SMILESCC(=O)O[C@@H]1[C@H](F)[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C20H18ClFN4O5/c1-10-3-5-12(6-4-10)20(28)29-7-13-14(22)16(30-11(2)27)19(31-13)26-9-25-15-17(21)23-8-24-18(15)26/h3-6,8-9,13-14,16,19H,7H2,1-2H3/t13-,14-,16-,19-/m1/s1
InChIKeyZGDFADBOEZXSJY-NPNMTCQASA-N
MW448.84 g/mol
LogP2.81
Rot. Bonds5

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

[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 118705322) has the molecular formula C20H18ClFN4O5 and a molecular weight of 448.84 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate
PubChem CID118705322
Molecular FormulaC20H18ClFN4O5
Molecular Weight448.84 g/mol
Exact Mass448.09
IUPAC Name[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate
SMILESCC(=O)O[C@@H]1[C@H](F)[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C20H18ClFN4O5/c1-10-3-5-12(6-4-10)20(28)29-7-13-14(22)16(30-11(2)27)19(31-13)26-9-25-15-17(21)23-8-24-18(15)26/h3-6,8-9,13-14,16,19H,7H2,1-2H3/t13-,14-,16-,19-/m1/s1
InChIKeyZGDFADBOEZXSJY-NPNMTCQASA-N
XLogP2.81
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
CID 88525117
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate
CID 126567592
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate (CID 118705322) is [(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate is CC(=O)O[C@@H]1[C@H](F)[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cnc2c(Cl)ncnc21.
What is the InChIKey of [(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is ZGDFADBOEZXSJY-NPNMTCQASA-N. The full InChI is InChI=1S/C20H18ClFN4O5/c1-10-3-5-12(6-4-10)20(28)29-7-13-14(22)16(30-11(2)27)19(31-13)26-9-25-15-17(21)23-8-24-18(15)26/h3-6,8-9,13-14,16,19H,7H2,1-2H3/t13-,14-,16-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 448.84 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 118705322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).