A2P5P   

GtoPdb Ligand ID: 1717

Synonyms: 2,5-ADP | adenosine 2',5'-bisphosphate | adenosine-2'-5'-diphosphate
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 6
Rotatable bonds 6
Topological polar surface area 252.22
Molecular weight 427.03
XLogP -4.73
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC1C(COP(=O)(O)O)OC(C1OP(=O)(O)O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChI Key AEOBEOJCBAYXBA-KQYNXXCUSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
Synonyms
2,5-ADP | adenosine 2',5'-bisphosphate | adenosine-2'-5'-diphosphate
Database Links
BindingDB Ligand 11941
CAS Registry No. 3805-37-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1161861
GtoPdb PubChem SID 135651419
PubChem CID 440141
RCSB PDB Ligand A2P
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