Compound N6E
Identifiers
- Canonical SMILES:
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
- InChi:
InChI=1S/C11H18N5O13P3/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
- InChiKey:
LCQWKKZWHQFOAH-IOSLPCCCSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
23279502
CHEMBL1199042
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6tfe | Nov. 14, 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 | 521.01 g/mol | |||
| HBA | 14 | |||
| HBD | 7 | |||
| HBA + HBD | ||||
| AlogP | -1.17 | |||
| TPSA | 265.14 | |||
| RB | 9 |