ADENOSINE TRIPHOSPHATE

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Synonyms
Status
Molecule Category Free-form
UNII 8L70Q75FXE
EPA CompTox DTXSID6022559

Structure

InChI Key ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Smiles Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16N5O13P3
Molecular Weight 507.18
AlogP -1.63
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 279.13
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 0
Enzyme
- - - - 0-0
Ion channel Ligand-gated ion channel P2X receptor
56-500 - - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
30.1-850 - - - 63
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- - - - 0
Homo sapiens
1-850 - 37 - 63
Mycobacterium tuberculosis
1 - 37 - -
Rattus norvegicus
200-590 18 - 18 22-60
Saccharomyces cerevisiae
- - - - 0

Cross References

Resources Reference
ChEBI 15422
ChEMBL CHEMBL14249
DrugBank DB00171
DrugCentral 91
FDA SRS 8L70Q75FXE
Human Metabolome Database HMDB0000538
Guide to Pharmacology 1713
KEGG C00002
PDB ATP
PharmGKB PA164743471
SureChEMBL SCHEMBL8979
ZINC ZINC000004261765
CONTENTS