Compound RPO
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](CO)[C@@H](OCc5ccccc5)[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-4-O-benzyl-2-deoxy-alpha-D-glucopyranoside - InChi:
InChI=1S/C30H51N5O14/c31-7-14-20(39)21(40)17(34)28(44-14)48-26-16(9-37)46-30(23(26)42)49-27-19(38)12(32)6-13(33)24(27)47-29-18(35)22(41)25(15(8-36)45-29)43-10-11-4-2-1-3-5-11/h1-5,12-30,36-42H,6-10,31-35H2/t12-,13+,14+,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
- InChiKey:
DRHDMQJFWDZMND-JCNXQQRHSA-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](-[#6]-[#8])-[#6@@H](-[#8]-[#6]-[#6]4:[#6]:[#6]:[#6]:[#6]:[#6]: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
71627367
RPO
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 705.34 g/mol | |||
| HBA | 19 | |||
| HBD | 12 | |||
| HBA + HBD | ||||
| AlogP | -6.64 | |||
| TPSA | 336.32 | |||
| RB | 12 |