[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

Details

• Internal ID: 87db2def-9132-469d-b2d4-dc886e03ecbc
• Taxonomy: Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside diphosphates
• IUPAC Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES (Canonical): C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• SMILES (Isomeric): C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• 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)
• InChI Key: XTWYTFMLZFPYCI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₅O₁₀P₂
• Molecular Weight: 427.20 g/mol
• Exact Mass: 427.02941569 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: -4.60

Synonyms

• Adenosine disphosphate
• Adenosine diphosphate;ADP
• Aenosine 5''-Diphosphate
• 9-{5-o-[hydroxy(phosphonooxy)phosphoryl]pentofuranosyl}-9h-purin-6-amine
• SCHEMBL14180716
• DTXSID30862572
• CHEBI:177051
• cid_16654696
• EINECS 218-249-0
• BDBM50013703
• NSC124141
• AKOS015916584
• 5''-Adenosinediphosphate (5''-ADP)
• NSC 124141
• NSC-124141
• [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• Trisodium adenosinediphosphate trihydrate
• Adenosine trisodium 5'-diphosphate trihydrate
• FT-0621907
• FT-0641419
• L000970
• diPhosphoric acid [5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester
• (ADP)[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl trihydrogen diphosphate
• [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• Diphosphoric acid -[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1275223	P11142	Heat shock cognate 71 kDa protein	260 nM	Kd	via Super-PRED
CHEMBL4315	P47900	Purinergic receptor P2Y1	24 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	98.57%	80.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.63%	83.82%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	94.26%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	91.63%	94.73%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.12%	97.53%
CHEMBL226	P30542	Adenosine A1 receptor	87.05%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.76%	95.89%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	84.54%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.99%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.33%	86.33%
CHEMBL2094108	P49354	Protein farnesyltransferase	83.24%	97.92%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.05%	95.48%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.39%	89.00%
CHEMBL3891	P07384	Calpain 1	82.28%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL5957	P21589	5'-nucleotidase	81.77%	97.78%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.37%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.83%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.40%	96.00%

Plants that contains it

• Helianthus tuberosus

Cross-Links

• PubChem: 197
• LOTUS: LTS0045850
• wikiData: Q105341981