Compound A1C49
Identifiers
- Canonical SMILES:
NC(=O)C1=C(N)NC(=O)C(=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2F
- InChi:
InChI=1S/C11H17FN3O14P3/c12-6-7(16)5(2-26-31(22,23)29-32(24,25)28-30(19,20)21)27-8(6)3-1-4(10(14)17)9(13)15-11(3)18/h1,5-8,16H,2H2,(H2,14,17)(H,22,23)(H,24,25)(H3,13,15,18)(H2,19,20,21)/t5-,6-,7-,8+/m1/s1
- InChiKey:
VMVDQAFLFWGRAL-XUTVFYLZSA-N
- SMARTS:
[#7]-[#6](=[#8])-[#6]1:[#6](-[#7]):[#7]:[#6](=[#8]):[#6](:[#6]:1)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H](-[#8])-[#6@H]-1-[#9]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
178856001
A1C49
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 526.99 g/mol | |||
| HBA | 11 | |||
| HBD | 8 | |||
| HBA + HBD | ||||
| AlogP | -1.46 | |||
| TPSA | 291.25 | |||
| RB | 9 |