n6-(2-Isopentyl)adenine

Details

• Internal ID: 5aeb9558-829a-4af4-9a84-b9121e381424
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines > 6-alkylaminopurines
• IUPAC Name: N-(3-methylbutan-2-yl)-7H-purin-6-amine
• SMILES (Canonical): CC(C)C(C)NC1=NC=NC2=C1NC=N2
• SMILES (Isomeric): CC(C)C(C)NC1=NC=NC2=C1NC=N2
• InChI: InChI=1S/C10H15N5/c1-6(2)7(3)15-10-8-9(12-4-11-8)13-5-14-10/h4-7H,1-3H3,(H2,11,12,13,14,15)
• InChI Key: OIQXEJQVKIZMOC-UHFFFAOYSA-N
• Popularity: 39 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₅
• Molecular Weight: 205.26 g/mol
• Exact Mass: 205.13274550 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 2.30

Synonyms

• SCHEMBL3730455
• SCHEMBL15354439

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.16%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.25%	85.14%
CHEMBL2535	P11166	Glucose transporter	88.39%	98.75%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.27%	97.23%
CHEMBL290	Q13370	Phosphodiesterase 3B	87.49%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.72%	98.95%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.92%	91.38%
CHEMBL1937	Q92769	Histone deacetylase 2	83.26%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.34%	94.45%
CHEMBL4072	P07858	Cathepsin B	81.29%	93.67%
CHEMBL5500	Q92831	Histone acetyltransferase PCAF	81.27%	91.96%
CHEMBL3401	O75469	Pregnane X receptor	81.01%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.45%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.00%	94.80%

Plants that contains it

• Solanum tuberosum

Cross-Links

• PubChem: 43131450
• LOTUS: LTS0089476
• wikiData: Q105192685