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COCONUT Compound

2'-deoxyadenosine

CNP0224071.1 · C10H13N5O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2'-deoxyadenosine
IUPAC Name(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
COCONUT IDCNP0224071.1
CAS958-09-8, 7005-15-4, 40627-14-3, 663188-78-1
InChIKeyOLXZPDWKRNYJJZ-RRKCRQDMSA-N
InChIInChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
SMILESNC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1

Properties

Molecular FormulaC10H13N5O3
Molecular Weight251.25
Exact Mass251.10184
Log P (ALogP)-0.95
TPSA119.31
H-Bond Donors / Acceptors3 / 8
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.63
NP-likeness1.05

Classification

NP PathwayCarbohydrates
NP SuperclassNucleosides
NP ClassPurine nucleos(t)ides
Chemical SuperclassNucleosides, nucleotides, and analogues
Chemical ClassPurine nucleosides
Chemical SubclassPurine 2'-deoxyribonucleosides

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT

References (15)

  1. 10.1002/JSSC.201100373
  2. 10.1007/BF00707067
  3. 10.1007/S00253-015-6584-3
  4. 10.1007/S11306-016-1051-4
  5. 10.1016/S0031-9422(00)89743-5
  6. 10.1016/s0378-4347(98)00402-2
  7. 10.1021/jf101029a
  8. 10.1038/MSB.2011.65
  9. 10.1038/NBT.2488
  10. 10.1038/msb.2011.65
  11. 10.1038/nbt.2488
  12. 10.1039/np9840100551
  13. 10.1089/ind.2013.0013
  14. 10.1248/CPB.47.988
  15. 10.3389/FMOLB.2018.00096

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.