Compound LXI
Identifiers
- Canonical SMILES:
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](S)(=O)n4ccnc4N)[C@@H](O)[C@H]3O
- IUPAC name:
5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine
- InChi:
InChI=1S/C13H17N8O6PS/c14-12-18-9-6(10(24)19-12)17-4-20(9)11-8(23)7(22)5(27-11)3-26-28(25,29)21-2-1-16-13(21)15/h1-2,4-5,7-8,11,22-23H,3H2,(H2,15,16)(H,25,29)(H3,14,18,19,24)/t5-,7-,8-,11-,28-/m1/s1
- InChiKey:
KURJQYGWAXZKPO-RMPAVHDKSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 7u87 | March 8, 2022 | |
| 7u87 | March 8, 2022 | |
| 7u88 | March 8, 2022 | |
| 7u88 | March 8, 2022 | |
| 7u89 | March 8, 2022 | |
| 7u89 | March 8, 2022 | |
| 7u8a | March 8, 2022 | |
| 7u8a | March 8, 2022 |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 444.07 g/mol | |||
| HBA | 13 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -1.30 | |||
| TPSA | 209.42 | |||
| RB | 5 |