Compound ON0
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](O[C@H]5[C@H](O)[C@H]4N)c6ccccc6)[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-(phenylmethylidene)-alpha-D-glucopyranoside - InChi:
InChI=1S/C30H49N5O14/c31-7-13-19(38)20(39)16(34)28(43-13)48-24-14(8-36)44-30(22(24)41)49-26-18(37)11(32)6-12(33)23(26)46-29-17(35)21(40)25-15(45-29)9-42-27(47-25)10-4-2-1-3-5-10/h1-5,11-30,36-41H,6-9,31-35H2/t11-,12+,13+,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
- InChiKey:
BJNRNAHKVYQUCR-CQXNUXSXSA-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](-[#8]-[#6@H]-4-[#6@H](-[#8])-[#6@H]-3-[#7])-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3)-[#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
71627365
ON0
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 703.33 g/mol | |||
| HBA | 19 | |||
| HBD | 11 | |||
| HBA + HBD | ||||
| AlogP | -6.10 | |||
| TPSA | 325.32 | |||
| RB | 9 |