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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
Synonyms Click here for help
adenosine 5'-O-(2-thiodiphosphate) | ADPbetaS
Database Links Click here for help
BindingDB Ligand 50118230
CAS Registry No. 35094-45-2 (source: Scifinder)
ChEMBL Ligand CHEMBL335206
GtoPdb PubChem SID 135651428
PubChem CID 5310996
RCSB PDB Ligand AT4
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