ATP   

GtoPdb Ligand ID: 1713

Synonyms: 5'-ATP | adenosine 5' triphosphate | adenosine triphosphate
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 17
Hydrogen bond donors 7
Rotatable bonds 8
Topological polar surface area 308.56
Molecular weight 507
XLogP -5.53
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChI Key ZKHQWZAMYRWXGA-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 (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
Synonyms
5'-ATP | adenosine 5' triphosphate | adenosine triphosphate
Database Links
BindingDB Ligand 2
CAS Registry No. 56-65-5
ChEBI CHEBI:15422
ChEMBL Ligand CHEMBL14249
DrugBank Ligand DB00171
DrugCentral Ligand 91
GtoPdb PubChem SID 135651446
PubChem CID 5957
RCSB PDB Ligand ATP
Search Google for chemical match using the InChIKey ZKHQWZAMYRWXGA-KQYNXXCUSA-N
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Search UniChem for chemical match using the InChIKey ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Search UniChem for chemicals with the same backbone ZKHQWZAMYRWXGA
Wikipedia Adenosine_triphosphate