General Information of the Compound
Compound ID
CP0486236
Compound Name
5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE
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Synonyms
(32S)Adenosine 5'-O-(2-thiodiphosphate)
35094-45-2
5'-Adenosine diphosphate beta-S
5'-Adps
73536-95-5
AC1NSJSN
ADP beta S
ADP-beta-S
ADP-gamma-S
AT4
Adenosine-5'-O-(2-thiodiphosphate)
Adpbetas
CHEMBL335206
EINECS 277-530-6
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
adenosine 5'-O-(2-thiodiphosphate)
beta-Thio-ADP
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Structure
Formula
C10H15N5O9P2S
Molecular Weight
443.271
Canonical SMILES
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(S)=O)[C@@H](O)[C@H]1O
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InChI
InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/t4-,6-,7-,10-/m1/s1
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InChIKey
HCIKUKNAJRJFOW-KQYNXXCUSA-N
Physicochemical Property
logP
-0.8085
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
212.37
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
12
Complexity
27

"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: 5310996
SID: 16850788
ChEMBL ID
CHEMBL335206
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: PT01877, P2Y purinoceptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 1270 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT03558, P2Y purinoceptor 11
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 32700 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Adenosine-5'-O-(2-thiodiphosphate) )
Drug Name Adenosine-5'-O-(2-thiodiphosphate)