[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate

C13H14Cl2N4O3 — CID 88858312

IUPAC[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1OC(n2cnc3c(Cl)nc(Cl)nc32)C[C@H]1OC(C)=O
InChIInChI=1S/C13H14Cl2N4O3/c1-3-7-8(21-6(2)20)4-9(22-7)19-5-16-10-11(14)17-13(15)18-12(10)19/h5,7-9H,3-4H2,1-2H3/t7-,8-,9?/m1/s1
InChIKeyMZYGZTJTOUNPOG-ZAZKALAHSA-N
MW345.19 g/mol
LogP2.76
Rot. Bonds3

About [(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate

[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate (PubChem CID 88858312) has the molecular formula C13H14Cl2N4O3 and a molecular weight of 345.19 g/mol. Its IUPAC name is [(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
PubChem CID88858312
Molecular FormulaC13H14Cl2N4O3
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1OC(n2cnc3c(Cl)nc(Cl)nc32)C[C@H]1OC(C)=O
InChIInChI=1S/C13H14Cl2N4O3/c1-3-7-8(21-6(2)20)4-9(22-7)19-5-16-10-11(14)17-13(15)18-12(10)19/h5,7-9H,3-4H2,1-2H3/t7-,8-,9?/m1/s1
InChIKeyMZYGZTJTOUNPOG-ZAZKALAHSA-N
XLogP2.76
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine
CID 20656110
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069
[(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate
CID 159170928
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
CID 11113065
[(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458205
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
CID 10480462
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
CID 124925217

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate (CID 88858312) is [(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate is CC[C@H]1OC(n2cnc3c(Cl)nc(Cl)nc32)C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate?
The InChIKey is MZYGZTJTOUNPOG-ZAZKALAHSA-N. The full InChI is InChI=1S/C13H14Cl2N4O3/c1-3-7-8(21-6(2)20)4-9(22-7)19-5-16-10-11(14)17-13(15)18-12(10)19/h5,7-9H,3-4H2,1-2H3/t7-,8-,9?/m1/s1.
What are the key properties of [(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate?
[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate has a molecular weight of 345.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate is sourced from PubChem (CID 88858312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).