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COCONUT Compound
5-[(3aR,6S,6aS)-2-hydroxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
CNP0605689.2 · C10H16N2O3S · View on COCONUT ↗
2D Structure
Identifiers
| Name | 5-[(3aR,6S,6aS)-2-hydroxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid |
|---|---|
| IUPAC Name | 5-[(3~{a}~{R},6~{S},6~{a}~{S})-2-hydroxy-3~{a},4,6,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-6-yl]pentanoic acid |
| COCONUT ID | CNP0605689.2 |
| InChIKey | YBJHBAHKTGYVGT-ZKWXMUAHSA-N |
| InChI | InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 |
| SMILES | O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21 |
Properties
| Molecular Formula | C10H16N2O3S |
|---|---|
| Molecular Weight | 244.32 |
| Exact Mass | 244.08816 |
| Log P (ALogP) | 1.00 |
| TPSA | 81.92 |
| H-Bond Donors / Acceptors | 3 / 4 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.63 |
| NP-likeness | 0.31 |
Classification
| NP Pathway | Alkaloids |
|---|---|
| NP Superclass | |
| NP Class | |
| Chemical Superclass | Organoheterocyclic compounds |
| Chemical Class | Biotin and derivatives |
| Chemical Subclass | Biotin and derivatives |
Reported in GR-MAPs Plants
| Daucus carota | as “Daucus carota” in COCONUT |
|---|---|
| Oryza sativa | as “Oryza sativa” in COCONUT |
| Solanum lycopersicum | as “Solanum lycopersicum” in COCONUT |
References (2)
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.