ADP   

GtoPdb Ligand ID: 1712

Synonyms: adenosine 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 -4.3
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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
Compound class Metabolite or derivative
IUPAC Name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Synonyms
adenosine diphosphate
Database Links
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
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Search UniChem for chemical match using the InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-N
Search UniChem for chemicals with the same backbone XTWYTFMLZFPYCI
Wikipedia Adenosine_diphosphate