Compound M5Z
Identifiers
- Canonical SMILES:
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@@H]5CO[C@@H](CCc6ccccc6)O[C@H]5[C@H](O)[C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
- IUPAC name:
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranoside - InChi:
InChI=1S/C32H53N5O14/c33-9-15-22(40)23(41)19(36)30(45-15)50-27-16(10-38)46-32(25(27)43)51-29-21(39)13(34)8-14(35)26(29)49-31-20(37)24(42)28-17(47-31)11-44-18(48-28)7-6-12-4-2-1-3-5-12/h1-5,13-32,38-43H,6-11,33-37H2/t13-,14+,15+,16-,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1
- InChiKey:
JVOSAEIJIXVWJU-TZWNKDFKSA-N
- SMARTS:
[#7]-[#6]-[#6@@H]1-[#8]-[#6@H](-[#8]-[#6@@H]2-[#6@@H](-[#6]-[#8])-[#8]-[#6@@H](-[#8]-[#6@@H]3-[#6@@H](-[#8])-[#6@H](-[#7])-[#6]-[#6@H](-[#7])-[#6@H]-3-[#8]-[#6@H]3-[#8]-[#6@@H]4-[#6]-[#8]-[#6@@H](-[#6]-[#6]-[#6]5:[#6]:[#6]:[#6]:[#6]:[#6]:5)-[#8]-[#6@H]-4-[#6@H](-[#8])-[#6@H]-3-[#7])-[#6@@H]-2-[#8])-[#6@H](-[#7])-[#6@@H](-[#8])-[#6@@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
71627366
M5Z
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 731.36 g/mol | |||
| HBA | 19 | |||
| HBD | 11 | |||
| HBA + HBD | ||||
| AlogP | -5.84 | |||
| TPSA | 325.32 | |||
| RB | 11 |