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COCONUT Compound

InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s

CNP0324599.2 · C19H19N7O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameInChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s
IUPAC Name(2~{S})-2-[[4-[(2-amino-4-oxo-1~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
COCONUT IDCNP0324599.2
InChIKeyOVBPIULPVIDEAO-LBPRGKRZSA-N
InChIInChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
SMILESNC1=NC(=O)C2=NC(CNC3=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C3)=CN=C2N1

Properties

Molecular FormulaC19H19N7O6
Molecular Weight441.40
Exact Mass441.13968
Log P (ALogP)-0.04
TPSA213.28
H-Bond Donors / Acceptors6 / 9
Rotatable Bonds9
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.26
NP-likeness-0.40

Classification

NP PathwayAlkaloids
NP SuperclassPseudoalkaloids
NP Classpteridine alkaloids
Chemical SuperclassOrganic acids and derivatives
Chemical ClassCarboxylic acids and derivatives
Chemical SubclassAmino acids, peptides, and analogues

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (17)

  1. 10.1007/S00217-002-0656-1
  2. 10.1007/S11306-016-1051-4
  3. 10.1016/S0308-8146(96)00318-4
  4. 10.1021/JF60200A008
  5. 10.1038/NBT.2488
  6. 10.1038/NBT1351
  7. 10.1038/NCOMMS11640
  8. 10.1105/TPC.17.00766
  9. 10.1111/J.1365-2362.2006.01676.X
  10. 10.1111/NPH.12757
  11. 10.1128/.180.23.6260-6268.1998
  12. 10.1142/S0192415X87000151
  13. 10.1201/B14669-29
  14. 10.3136/NSKKK.48.606
  15. 10.3389/FMOLB.2018.00096
  16. 10.3390/IJMS19041049
  17. 10.3390/METABO4030599

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.