2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	8d94e2d7-7de3-42f1-a64a-cb9cc8f6c501
Taxonomy	Nucleosides, nucleotides, and analogues > Purine nucleosides
IUPAC Name	2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES (Canonical)	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
SMILES (Isomeric)	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
InChI	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)
InChI Key	OIRDTQYFTABQOQ-UHFFFAOYSA-N
Popularity	48 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₀H₁₃N₅O₄
Molecular Weight	267.24 g/mol
Exact Mass	267.09675391 g/mol
Topological Polar Surface Area (TPSA)	140.00 Å²
XlogP	-1.10

Synonyms

Top

3228-71-5

.beta.-Adenosine

9-Arabinosyladenine

Xylosyladenine

MLS000699527

9-Xylosyladenine

Xylosyl A

2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Adenosine-2-d1

NSC70422

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

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

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL226	P30542	Adenosine A1 receptor	2.344 nM	IC50	via Super-PRED
CHEMBL251	P29274	Adenosine A2a receptor	700 nM	EC50	via Super-PRED
CHEMBL256	P0DMS8	Adenosine A3 receptor	1.148 nM	IC50	via Super-PRED
CHEMBL284	P27487	Dipeptidyl peptidase IV	62 nM	IC50	via Super-PRED
CHEMBL5401	P42226	Signal transducer and activator of transcription 6	0.03162 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3589	P55263	Adenosine kinase	98.93%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.71%	96.09%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	95.34%	100.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	90.74%	80.33%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	90.27%	96.67%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	89.33%	95.48%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.04%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.36%	94.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.35%	98.46%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.43%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.13%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.01%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.74%	95.89%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.47%	88.00%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Acanthus ebracteatus

Alangium platanifolium

Brachystemma calycinum

Breynia androgyna

Broussonetia papyrifera

Capparis flavicans