Details of the Drug

General Information of Drug (ID: DMJDO2F)

Drug Name

Adenosine-5'-O-(2-thiodiphosphate)

Synonyms

Adpbetas; adenosine 5'-O-(2-thiodiphosphate); beta-Thio-ADP; Adenosine-5'-O-(2-thiodiphosphate); CHEMBL335206; 35094-45-2; ADP-beta-S; 73536-95-5; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate; ADP beta S; 5'-Adps; 5'-Adenosine diphosphate beta-S; ADP-gamma-S; AT4; EINECS 277-530-6; AC1NSJSN; (32S)Adenosine 5'-O-(2-thiodiphosphate)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

443.27

Logarithm of the Partition Coefficient (xlogp)

-2.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C10H15N5O9P2S
IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=S)(O)O)O)O)N
InChI: InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/t4-,6-,7-,10-/m1/s1
InChIKey: HCIKUKNAJRJFOW-KQYNXXCUSA-N

Cross-matching ID

PubChem CID: 5310996
CAS Number: 35094-45-2
TTD ID: D0V4GQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2Y purinoceptor (P2RY)	TTQD1SA	NOUNIPROTAC	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1755).
2	Stimulation of insulin secretion and improvement of glucose tolerance in rat and dog by the P2y-purinoceptor agonist, adenosine-5'-O-(2-thiodiphosphate). Br J Pharmacol. 1993 May;109(1):183-7.