{
  "source": "ORD Dataset Wishlist",
  "snapshot_date": "2026-09-25",
  "ord_wishlist_status_at_snapshot": "Available",
  "ord_wishlist_card": "https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126800135",
  "ord_data_issue": null,
  "title": "Parallel Synthesis of 5’-Amino-5’-deoxy-adenosine Derivatives for Focused Chemical Space Exploration and their Application as Methyltransferase Inhibitors",
  "doi": "10.1039/D5MD00376H",
  "journal": "RSC Medicinal Chemistry",
  "publication_date": "2025-08-12",
  "authors": [
    "Sabrina N. Hoba",
    "Marvin Schwickert",
    "Luis Kammerer",
    "Mark O. Sabin",
    "Annabelle Carolin Weldert",
    "Zarina Nidoieva",
    "J. Laurenz Meidner",
    "Fabian Barthels",
    "Tanja Schirmeister",
    "Christian Kersten"
  ],
  "article_open_access": {
    "status": "hybrid",
    "license": "cc-by"
  },
  "dataset_size_estimate": 42,
  "experiment_type": "MTE",
  "ord_priority": "Medium",
  "ord_difficulty": "Hard",
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "partial",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://pubs.rsc.org/en/content/articlelanding/2025/md/d5md00376h",
      "what": "RSC Medicinal Chemistry article landing page with ESI",
      "license": "CC-BY 3.0 (article, per Crossref)"
    },
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12412055/",
      "what": "PMC full-text mirror; the data availability statement points to ESI Table S1 for experimental yields and purities",
      "license": "CC-BY 3.0 (article)"
    },
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/instance/12613263/bin/MD-016-D5MD00376H-s001.pdf",
      "what": "ESI PDF (13 MB; listed, not downloaded) containing Table S1 yields/purities and synthetic procedures",
      "license": "unknown (likely follows article CC-BY; not confirmed)"
    },
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/instance/12613263/bin/MD-016-D5MD00376H-s002.zip",
      "what": "ESI zip (976 KB; listed on the PMC page, contents not inspected). The article says the virtual chemical spaces (versions 1, 2, 2eco) are provided as SMILES in the SI",
      "license": "unknown (likely follows article CC-BY; not confirmed)"
    }
  ],
  "notes": "Source: Hoba et al., RSC Med. Chem. 2025, doi:10.1039/D5MD00376H (CC-BY article, also on PMC as PMC12412055). A parallel synthesis of 42 5'-amino-5'-deoxyadenosine amides and sulfonamides built from acyl chloride, carboxylic acid and sulfonyl chloride building blocks. Yields and purities are in ESI Table S1 (PDF). The ESI zip is described as holding SMILES for the virtual chemical spaces. Check whether it covers the synthesised compounds; if not, assign SMILES from the structures and building-block identifiers. The general procedure is in the ESI. Check whether a protection/deprotection step is part of each reaction.",
  "verification_caveats": "There are at least two reaction templates: amide formation (from acyl chlorides or from acids via coupling) and sulfonamide formation. The procedure may involve protected adenosine plus a deprotection step, which would make it a multi-step record. Outcomes are isolated yield plus HPLC purity, and at least one entry has 0% yield. The biological assay data is out of scope."
}