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COCONUT Compound

2365-40-4

CNP0256675.0 · C10H13N5 · View on COCONUT ↗

2D Structure

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Identifiers

Name2365-40-4
IUPAC Name~{N}-(3-methylbut-2-enyl)-7~{H}-purin-6-amine
COCONUT IDCNP0256675.0
InChIKeyHYVABZIGRDEKCD-UHFFFAOYSA-N
InChIInChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
SMILESCC(C)=CCNC1=NC=NC2=C1NC=N2

Properties

Molecular FormulaC10H13N5
Molecular Weight203.25
Exact Mass203.11710
Log P (ALogP)1.73
TPSA66.49
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.75
NP-likeness0.00

Classification

NP PathwayAlkaloids
NP SuperclassPseudoalkaloids
NP ClassPurine alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassImidazopyrimidines
Chemical SubclassPurines and purine derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum” in COCONUT
Daucus carota as “Daucus Carota” in COCONUT
Oryza sativa as “Oryza Sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (2)

  1. 10.1073/pnas.77.1.619
  2. 10.1093/pcp/pcn183

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.