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

C15H17ClN4O5 — CID 121443516

IUPAC[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H17ClN4O5/c1-4-9-11(23-7(2)21)12(24-8(3)22)15(25-9)20-6-19-10-13(16)17-5-18-14(10)20/h5-6,9,11-12,15H,4H2,1-3H3/t9-,11+,12?,15-/m1/s1
InChIKeyCJSXFYSFGARPDL-WABSSEDKSA-N
MW368.78 g/mol
LogP1.65
Rot. Bonds4

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

[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate (PubChem CID 121443516) has the molecular formula C15H17ClN4O5 and a molecular weight of 368.78 g/mol. Its IUPAC name is [(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
PubChem CID121443516
Molecular FormulaC15H17ClN4O5
Molecular Weight368.78 g/mol
Exact Mass368.09
IUPAC Name[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H17ClN4O5/c1-4-9-11(23-7(2)21)12(24-8(3)22)15(25-9)20-6-19-10-13(16)17-5-18-14(10)20/h5-6,9,11-12,15H,4H2,1-3H3/t9-,11+,12?,15-/m1/s1
InChIKeyCJSXFYSFGARPDL-WABSSEDKSA-N
XLogP1.65
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(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
[(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)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 90349254
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one
CID 158792297
[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate
CID 167658095
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-2-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 130438335
[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate
CID 18336824

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate (CID 121443516) is [(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate?
The InChIKey is CJSXFYSFGARPDL-WABSSEDKSA-N. The full InChI is InChI=1S/C15H17ClN4O5/c1-4-9-11(23-7(2)21)12(24-8(3)22)15(25-9)20-6-19-10-13(16)17-5-18-14(10)20/h5-6,9,11-12,15H,4H2,1-3H3/t9-,11+,12?,15-/m1/s1.
What are the key properties of [(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate?
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate has a molecular weight of 368.78 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate is sourced from PubChem (CID 121443516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).