General Information of the Compound
Compound ID
CP0850123
Compound Name
2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-5-methylsulfanylmethyl-tetrahydro-furan-3,4-diol
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Structure
Formula
C17H23N5O3S
Molecular Weight
377.47
Canonical SMILES
CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSC)[C@@H](O)[C@H]3O)c2n1
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InChI
InChI=1S/C17H23N5O3S/c1-3-4-5-6-7-11-20-15(18)12-16(21-11)22(9-19-12)17-14(24)13(23)10(25-17)8-26-2/h9-10,13-14,17,23-24H,3-5,8H2,1-2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1
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InChIKey
DZVQSQRNHKKZLJ-IWCJZZDYSA-N
Physicochemical Property
logP
0.9324
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
119.31
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11728558
SID: 16834273
ChEMBL ID
CHEMBL2113595
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 14.5 nM
   TI
   LI
   LO
   TS