Benzyle aminopurine

Details

• Internal ID: 22cbd36f-80e1-4f85-ad58-73b2ddf4f285
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives
• IUPAC Name: 6-benzyl-7H-purin-2-amine
• SMILES (Canonical): C1=CC=C(C=C1)CC2=C3C(=NC(=N2)N)N=CN3
• SMILES (Isomeric): C1=CC=C(C=C1)CC2=C3C(=NC(=N2)N)N=CN3
• InChI: InChI=1S/C12H11N5/c13-12-16-9(6-8-4-2-1-3-5-8)10-11(17-12)15-7-14-10/h1-5,7H,6H2,(H3,13,14,15,16,17)
• InChI Key: SQGYWYIDSFRISU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁N₅
• Molecular Weight: 225.25 g/mol
• Exact Mass: 225.10144537 g/mol
• Topological Polar Surface Area (TPSA): 80.50 Ų
• XlogP: 1.70

Synonyms

• SCHEMBL72543

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.91%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.50%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.13%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.36%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.83%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.36%	93.81%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	81.05%	95.48%
CHEMBL4447	Q9Y337	Kallikrein 5	80.54%	87.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.40%	95.17%

Plants that contains it

• Pimpinella anisum
• Solanum tuberosum

Cross-Links

• PubChem: 53445306
• LOTUS: LTS0173066
• wikiData: Q105257904