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COCONUT Compound
ADP
CNP0404212.2 · C10H15N5O10P2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | ADP |
|---|---|
| IUPAC Name | [(2~{S},3~{S},4~{R},5~{S})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate |
| COCONUT ID | CNP0404212.2 |
| InChIKey | XTWYTFMLZFPYCI-WDHZHIADSA-N |
| InChI | InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6+,7+,10-/m0/s1 |
| SMILES | NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
Properties
| Molecular Formula | C10H15N5O10P2 |
|---|---|
| Molecular Weight | 427.20 |
| Exact Mass | 427.02941 |
| Log P (ALogP) | -1.75 |
| TPSA | 232.60 |
| H-Bond Donors / Acceptors | 6 / 12 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.28 |
| NP-likeness | 1.39 |
Classification
| NP Pathway | Carbohydrates |
|---|---|
| NP Superclass | Nucleosides |
| NP Class | Purine nucleos(t)ides |
| Chemical Superclass | Nucleosides, nucleotides, and analogues |
| Chemical Class | Purine nucleotides |
| Chemical Subclass | Purine ribonucleotides |
Reported in GR-MAPs Plants
| Arabidopsis thaliana | as “Arabidopsis thaliana” in COCONUT |
|---|---|
| Oryza sativa | as “Oryza sativa” in COCONUT |
References (8)
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.