Compound 3AT
Identifiers
- Canonical SMILES:
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O
- IUPAC name:
3'-deoxyadenosine 5'-(tetrahydrogen triphosphate)
- InChi:
InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
- InChiKey:
NLIHPCYXRYQPSD-BAJZRUMYSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
65562
CHEMBL480329
DB01860
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6tf3 | Nov. 13, 2019 | Huang Lin, Wang Jia, Lilley David M.J.. . Structure and ligand binding of the ADP-binding domain of the NAD+ riboswitch RNA |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 491.00 g/mol | |||
| HBA | 13 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -0.60 | |||
| TPSA | 258.90 | |||
| RB | 8 |