2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine

C12H14Cl2N4O — CID 20656110

IUPAC2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine
SMILESCCC1OC(n2cnc3c(Cl)nc(Cl)nc32)CC1C
InChIInChI=1S/C12H14Cl2N4O/c1-3-7-6(2)4-8(19-7)18-5-15-9-10(13)16-12(14)17-11(9)18/h5-8H,3-4H2,1-2H3
InChIKeyWYLJKARINRJVBG-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.47
Rot. Bonds2

About 2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine

2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine (PubChem CID 20656110) has the molecular formula C12H14Cl2N4O and a molecular weight of 301.18 g/mol. Its IUPAC name is 2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine.

Molecular Properties

Compound Name2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine
PubChem CID20656110
Molecular FormulaC12H14Cl2N4O
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine
SMILESCCC1OC(n2cnc3c(Cl)nc(Cl)nc32)CC1C
InChIInChI=1S/C12H14Cl2N4O/c1-3-7-6(2)4-8(19-7)18-5-15-9-10(13)16-12(14)17-11(9)18/h5-8H,3-4H2,1-2H3
InChIKeyWYLJKARINRJVBG-UHFFFAOYSA-N
XLogP3.47
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 88858312
[(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458205
(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 87921719
[[5-(2-amino-6-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123293097
4-amino-1-[(4S,5R)-5-ethyl-4-methyloxolan-2-yl]-1,3,5-triazin-2-one
CID 59475669
9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine
CID 58855570
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
CID 123536828
[(2S,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 101038148
(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10042975
2-chloro-9-[(2R,4R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]purin-6-amine
CID 58049084
2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid
CID 135182674

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine?
The IUPAC name of 2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine (CID 20656110) is 2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine.
What is the SMILES notation for 2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine?
The canonical SMILES for 2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine is CCC1OC(n2cnc3c(Cl)nc(Cl)nc32)CC1C.
What is the InChIKey of 2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine?
The InChIKey is WYLJKARINRJVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O/c1-3-7-6(2)4-8(19-7)18-5-15-9-10(13)16-12(14)17-11(9)18/h5-8H,3-4H2,1-2H3.
What are the key properties of 2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine?
2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine has a molecular weight of 301.18 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine is sourced from PubChem (CID 20656110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).