ATPγS   Click here for help

GtoPdb Ligand ID: 1714

Synonyms: adenosine 5'-(3-thio)triphosphate | ATPgammaS
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 334.9
Molecular weight 518.94
XLogP -3.58
No. Lipinski's rules broken 1
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Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=S)([O-])[O-])[O-])[O-])OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=S)([O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-4/t4-,6-,7-,10-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
P2Y11 receptor Hs Agonist Full agonist 4.9 – 5.5 pEC50 - 1
pEC50 4.9 – 5.5 [1]
P2Y1 receptor Hs Agonist Partial agonist 7.4 pIC50 - 3
pIC50 7.4 [3]
P2Y13 receptor Hs Agonist Full agonist 5.5 pIC50 - 2
pIC50 5.5 [2]