Compound A1JA7
Identifiers
- Canonical SMILES:
CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O[C@H](CO)[C@H]3NC(C)=O)O[C@@H]4[C@@H](O)[C@@H](NC(N)=N)O[C@@H](CO)[C@@H]4OC(N)=O)[C@@H]2O
- InChi:
InChI=1S/C29H51N5O21/c1-7(39)33-12-8(3-35)49-26(54-23-16(43)24(34-28(30)31)48-11(6-38)20(23)55-29(32)46)17(44)21(12)52-27-18(45)22(13(40)9(4-36)50-27)53-25-15(42)14(41)19(47-2)10(5-37)51-25/h8-27,35-38,40-45H,3-6H2,1-2H3,(H2,32,46)(H,33,39)(H4,30,31,34)/t8-,9-,10-,11+,12-,13+,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25+,26+,27+/m1/s1
- InChiKey:
IDNIPLSFYFMZQT-LORGCGRJSA-N
- SMARTS:
[#6]-[#8]-[#6@@H]1-[#6@H](-[#8])-[#6@@H](-[#8])-[#6@@H](-[#8]-[#6@@H]-1-[#6]-[#8])-[#8]-[#6@H]1-[#6@@H](-[#8])-[#6@@H](-[#6]-[#8])-[#8]-[#6@@H](-[#8]-[#6@@H]2-[#6@@H](-[#8])-[#6@@H](-[#8]-[#6@H](-[#6]-[#8])-[#6@H]-2-[#7]-[#6](-[#6])=[#8])-[#8]-[#6@@H]2-[#6@@H](-[#8])-[#6@@H](-[#7]-[#6](-[#7])=[#7])-[#8]-[#6@@H](-[#6]-[#8])-[#6@@H]-2-[#8]-[#6](-[#7])=[#8])-[#6@@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
177866519
A1JA7
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 805.31 g/mol | |||
| HBA | 22 | |||
| HBD | 15 | |||
| HBA + HBD | ||||
| AlogP | -9.36 | |||
| TPSA | 419.46 | |||
| RB | 14 |