ADENOSINE PHOSPHATE

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Synonyms
Status
Molecule Category Free-form
UNII 415SHH325A
EPA CompTox DTXSID5022560

Structure

InChI Key UDMBCSSLTHHNCD-KQYNXXCUSA-N
Smiles Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChI
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14N5O7P
Molecular Weight 347.22
AlogP -1.86
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 186.07
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 100 - - -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- - 1.13 0.23 -
Enzyme Transferase
- - - - 31.3
Enzyme
- 140-800 1.13 0.23 31.3
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
500 - - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
85 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 90.72-91.52
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 90.72-91.52
Homo sapiens
500 140-440 - - -
Human immunodeficiency virus 1
- - 1.13 0.23 -
Rous sarcoma virus
- 300 - - -

Related Entries

Cross References

Resources Reference
ChEBI 16027
ChEMBL CHEMBL752
DrugBank DB00131
DrugCentral 92
FDA SRS 415SHH325A
Human Metabolome Database HMDB0000045
Guide to Pharmacology 2455
KEGG C00020
PDB A
PharmGKB PA164744376
PubChem 6083
SureChEMBL SCHEMBL18287224
ZINC ZINC000003860156
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