ADPβS   Click here for help

GtoPdb Ligand ID: 1755

Synonyms: adenosine 5'-O-(2-thiodiphosphate) | ADPbetaS
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 6
Rotatable bonds 6
Topological polar surface area 267.24
Molecular weight 443.01
XLogP -2.35
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=S)(O)O)O)OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=S)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
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
InChI Key HCIKUKNAJRJFOW-KQYNXXCUSA-N
References
1. Communi D, Robaye B, Boeynaems JM. (1999)
Pharmacological characterization of the human P2Y11 receptor.
Br J Pharmacol, 128 (6): 1199-206. [PMID:10578132]
2. Marteau F, Le Poul E, Communi D, Communi D, Labouret C, Savi P, Boeynaems JM, Gonzalez NS. (2003)
Pharmacological characterization of the human P2Y13 receptor.
Mol Pharmacol, 64 (1): 104-12. [PMID:12815166]
3. Takasaki J, Kamohara M, Saito T, Matsumoto M, Matsumoto S, Ohishi T, Soga T, Matsushime H, Furuichi K. (2001)
Molecular cloning of the platelet P2T(AC) ADP receptor: pharmacological comparison with another ADP receptor, the P2Y(1) receptor.
Mol Pharmacol, 60: 432-439. [PMID:11502873]