Compound SFG
Identifiers
- Canonical SMILES:
N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
- IUPAC name:
(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]hexanoic acid (non-preferred name)
- InChi:
InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
- InChiKey:
LMXOHSDXUQEUSF-YECHIGJVSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
65482
CHEMBL1214186
DB01910
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 3gx2 | April 1, 2009 | Montange Rebecca K., Mondragón Estefanía, van Tyne Daria, Garst Andrew D., Ceres Pablo, Batey Robert T.. . Discrimination between Closely Related Cellular Metabolites by the SAM-I Riboswitch Journal of Molecular Biology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 381.18 g/mol | |||
| HBA | 11 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -2.06 | |||
| TPSA | 208.65 | |||
| RB | 7 |