Compound TOY
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]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
- IUPAC name:
(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside
- InChi:
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
- InChiKey:
NLVFBUXFDBBNBW-PBSUHMDJSA-N
Chemistry rules
Lipinski's RO5 | Veber | Pfizer's 3/75 |
---|---|---|
External links
RNA-SM complexes
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 467.26 g/mol | |||
HBA | 14 | |||
HBD | 10 | |||
HBA + HBD | ||||
AlogP | -6.30 | |||
TPSA | 268.17 | |||
RB | 6 |