Compound PPS
Identifiers
- Canonical SMILES:
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[S](O)(=O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
- IUPAC name:
5'-O-[(R)-hydroxy(sulfooxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
- InChi:
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
- InChiKey:
GACDQMDRPRGCTN-KQYNXXCUSA-N
- SMARTS:
[#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#7](:[#6]:[#7]:[#6]:1:2)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15@](-[#8])(=[#8])-[#8]-[#16](-[#8])(=[#8])=[#8])-[#6@@H](-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
10214
PPS
DB02902
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6tfg | Nov. 14, 2019 | Huang Lin, Wang Jia, Lilley David M.J.. 2020. 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 | 506.99 g/mol | |||
| HBA | 13 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -1.92 | |||
| TPSA | 275.97 | |||
| RB | 8 |