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COCONUT Compound

AICA ribonucleotide

CNP0208947.1 · C9H15N4O8P · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameAICA ribonucleotide
IUPAC Name[(2~{R},3~{S},4~{R},5~{R})-5-(5-amino-4-carbamoyl-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
COCONUT IDCNP0208947.1
CAS3031-94-5
InChIKeyNOTGFIUVDGNKRI-UUOKFMHZSA-N
InChIInChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
SMILESNC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1

Properties

Molecular FormulaC9H15N4O8P
Molecular Weight338.21
Exact Mass338.06275
Log P (ALogP)-2.71
TPSA203.38
H-Bond Donors / Acceptors6 / 9
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.31
NP-likeness0.90

Classification

NP PathwayCarbohydrates
NP SuperclassNucleosides
NP Class
Chemical SuperclassNucleosides, nucleotides, and analogues
Chemical ClassImidazole ribonucleosides and ribonucleotides
Chemical Subclass1-ribosyl-imidazolecarboxamides

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (7)

  1. 10.1007/S11306-012-0464-Y
  2. 10.1007/S11306-016-1051-4
  3. 10.1034/J.1399-3054.2003.00030.X
  4. 10.1034/j.1399-3054.2003.00030.x
  5. 10.1038/MSB.2011.65
  6. 10.1038/NBT.2488
  7. 10.1038/msb.2011.65

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.