Compound S8L
Identifiers
- Canonical SMILES:
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cccc2C=O
- IUPAC name:
1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-pyrrole-2-carbaldehyde - InChi:
InChI=1S/C10H16NO14P3/c12-4-6-2-1-3-11(6)10-9(14)8(13)7(23-10)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-4,7-10,13-14H,5H2,(H,18,19)(H,20,21)(H2,15,16,17)/t7-,8-,9-,10?/m1/s1
- InChiKey:
CLXMUGOYLDUWBK-PBVVMKELSA-N
- SMARTS:
[#8]-[#6@H]1-[#6@@H](-[#8])-[#6@@H](-[#8]-[#6@@H]-1-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#7]1:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
87396634
S8L
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 8dh1 | June 24, 2022 | Oh Juntaek, Kimoto Michiko, Xu Haoqing, Chong Jenny, Hirao Ichiro, Wang Dong. 2023. Structural basis of transcription recognition of a hydrophobic unnatural base pair by T7 RNA polymerase Nature Communications |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 466.98 g/mol | |||
| HBA | 10 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -0.74 | |||
| TPSA | 231.51 | |||
| RB | 9 |