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COCONUT Compound

235764-37-1

CNP0216822.7 · C10H13N5O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name235764-37-1
IUPAC Name(2~{R},3~{S},4~{R},5~{S})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
COCONUT IDCNP0216822.7
InChIKeyOIRDTQYFTABQOQ-SXVXDFOESA-N
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m0/s1
SMILESNC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O

Properties

Molecular FormulaC10H13N5O4
Molecular Weight267.25
Exact Mass267.09675
Log P (ALogP)-1.98
TPSA139.54
H-Bond Donors / Acceptors4 / 9
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.49
NP-likeness1.31

Classification

NP PathwayCarbohydrates
NP SuperclassNucleosides
NP ClassPurine nucleos(t)ides
Chemical SuperclassNucleosides, nucleotides, and analogues
Chemical ClassPurine nucleosides
Chemical SubclassPurine nucleosides

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (25)

  1. 10.1002/ELPS.201300646
  2. 10.1007/S00299-017-2236-7
  3. 10.1007/S10600-018-2542-5
  4. 10.1007/S11418-005-0021-3
  5. 10.1016/J.FOODRES.2017.10.005
  6. 10.1016/S0015-3796(82)80033-4
  7. 10.1016/S0031-9422(00)00334-4
  8. 10.1016/S0031-9422(01)00216-3
  9. 10.1016/S0031-9422(01)00306-5
  10. 10.1016/S0031-9422(03)00100-6
  11. 10.1021/NP0302854
  12. 10.1021/NP0605182
  13. 10.1021/NP070564H
  14. 10.1021/NP9006298
  15. 10.1034/J.1399-3054.2002.1160214.X
  16. 10.1111/J.1365-313X.2004.02187.X
  17. 10.1248/CPB.51.1106
  18. 10.1248/CPB.51.673
  19. 10.1248/CPB.52.1235
  20. 10.1248/CPB.52.1476
  21. 10.1248/CPB.52.276
  22. 10.1248/CPB.55.133
  23. 10.1248/CPB.55.153
  24. 10.1248/CPB.56.993
  25. 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.