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COCONUT Compound

Agmatine

CNP0572375.0 · C5H14N4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameAgmatine
IUPAC Name1-(4-aminobutyl)guanidine
COCONUT IDCNP0572375.0
InChIKeyQYPPJABKJHAVHS-UHFFFAOYSA-N
InChIInChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
SMILESN=C(N)NCCCCN

Properties

Molecular FormulaC5H14N4
Molecular Weight130.19
Exact Mass130.12185
Log P (ALogP)-0.79
TPSA87.92
H-Bond Donors / Acceptors4 / 2
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.23
NP-likeness0.53

Classification

NP PathwayAlkaloids
NP SuperclassOrnithine alkaloids
NP ClassPolyamines
Chemical SuperclassOrganic nitrogen compounds
Chemical ClassOrganonitrogen compounds
Chemical SubclassGuanidines

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum (L.)” in COCONUT

References (5)

  1. 10.1016/j.chroma.2006.05.038
  2. 10.1016/s0960-894x(99)00569-7
  3. 10.1038/msb.2011.65
  4. 10.1038/nbt.2488
  5. 10.1080/15360280902728161

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.