ADP   Click here for help

GtoPdb Ligand ID: 1712

Synonyms: adenosine diphosphate
PDB Ligand
Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 14
Hydrogen bond donors 6
Rotatable bonds 6
Topological polar surface area 252.22
Molecular weight 427.03
XLogP -4.3
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=O)(O)O)O)OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChI Key XTWYTFMLZFPYCI-KQYNXXCUSA-N
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Synonyms Click here for help
adenosine diphosphate
Database Links Click here for help
Specialist databases
GPCRdb Ligand ADP
Other databases
BindingDB Ligand 31995
CAS Registry No. 58-64-0 (source: Scifinder)
ChEBI CHEBI:16761
ChEMBL Ligand CHEMBL14830
GtoPdb PubChem SID 135651427
PubChem CID 6022
RCSB PDB Ligand ADP
Search Google for chemical match using the InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-N
Search Google for chemicals with the same backbone XTWYTFMLZFPYCI
UniChem Compound Search for chemical match using the InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-N
UniChem Connectivity Search for chemical match using the InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-N
Wikipedia Adenosine_diphosphate