[(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate

C14H14ClFN4O5 — CID 134229785

IUPAC[(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)OC(n2cnc3c(Cl)nc(F)nc32)[C@@H]1OC(C)=O
InChIInChI=1S/C14H14ClFN4O5/c1-5-9(24-6(2)21)10(25-7(3)22)13(23-5)20-4-17-8-11(15)18-14(16)19-12(8)20/h4-5,9-10,13H,1-3H3/t5-,9-,10-,13?/m1/s1
InChIKeyYFFJEPDYJOIPOL-QJGRNQMQSA-N
MW372.74 g/mol
LogP1.40
Rot. Bonds3

About [(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate

[(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate (PubChem CID 134229785) has the molecular formula C14H14ClFN4O5 and a molecular weight of 372.74 g/mol. Its IUPAC name is [(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate
PubChem CID134229785
Molecular FormulaC14H14ClFN4O5
Molecular Weight372.74 g/mol
Exact Mass372.06
IUPAC Name[(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)OC(n2cnc3c(Cl)nc(F)nc32)[C@@H]1OC(C)=O
InChIInChI=1S/C14H14ClFN4O5/c1-5-9(24-6(2)21)10(25-7(3)22)13(23-5)20-4-17-8-11(15)18-14(16)19-12(8)20/h4-5,9-10,13H,1-3H3/t5-,9-,10-,13?/m1/s1
InChIKeyYFFJEPDYJOIPOL-QJGRNQMQSA-N
XLogP1.40
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.74
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate
CID 53242829
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136842924
[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
CID 11113065
2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
CID 124925217
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
CID 10480462
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(ethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10950044
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate (CID 134229785) is [(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](C)OC(n2cnc3c(Cl)nc(F)nc32)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate?
The InChIKey is YFFJEPDYJOIPOL-QJGRNQMQSA-N. The full InChI is InChI=1S/C14H14ClFN4O5/c1-5-9(24-6(2)21)10(25-7(3)22)13(23-5)20-4-17-8-11(15)18-14(16)19-12(8)20/h4-5,9-10,13H,1-3H3/t5-,9-,10-,13?/m1/s1.
What are the key properties of [(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate has a molecular weight of 372.74 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 134229785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).