Compound S81
Identifiers
- Canonical SMILES:
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1F
- IUPAC name:
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucopyranoside
- InChi:
InChI=1S/C12H25FN4O5/c13-6-5(2-14)21-12(7(17)9(6)19)22-11-4(16)1-3(15)8(18)10(11)20/h3-12,18-20H,1-2,14-17H2/t3-,4+,5-,6-,7-,8+,9+,10-,11-,12-/m1/s1
- InChiKey:
CRXNRBKQEXVRGM-ITWNYXCASA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
101884884
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6jbg | Jan. 25, 2019 |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 324.18 g/mol | |||
| HBA | 9 | |||
| HBD | 7 | |||
| HBA + HBD | ||||
| AlogP | -4.14 | |||
| TPSA | 183.23 | |||
| RB | 3 |