Compound DSH
Identifiers
- Canonical SMILES:
NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
- IUPAC name:
5'-S-(3-aminopropyl)-5'-thioadenosine
- InChi:
InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
- InChiKey:
FUSRAALGPJJIRO-QYVSTXNMSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
171251
CHEMBL538693
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6yml | April 8, 2020 | Huang Lin, Liao Ting-Wei, Wang Jia, Ha Taekjip, Lilley David M J. . Crystal structure and ligand-induced folding of the SAM/SAH riboswitch Nucleic Acids Research |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 340.13 g/mol | |||
| HBA | 10 | |||
| HBD | 4 | |||
| HBA + HBD | ||||
| AlogP | -0.89 | |||
| TPSA | 145.33 | |||
| RB | 6 |