Compound A1IY6
Identifiers
- Canonical SMILES:
N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N)nc23)C(N)=O
- InChi:
InChI=1S/C14H22N8O4Se/c15-5(11(17)25)1-2-27-3-6-8(23)9(24)13(26-6)22-4-19-7-10(16)20-14(18)21-12(7)22/h4-6,8-9,13,23-24H,1-3,15H2,(H2,17,25)(H4,16,18,20,21)/t5-,6+,8+,9+,13+/m0/s1
- InChiKey:
MSXIHLRPNLBPQD-YTMOPEAISA-N
- SMARTS:
[#7]-[#6@@H](-[#6]-[#6]-[Se]-[#6]-[#6@H]1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-[#7]1:[#6]:[#7]:[#6]2:[#6](-[#7]):[#7]:[#6](-[#7]):[#7]:[#6]:1:2)-[#6](-[#7])=[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
172651739
A1IY6
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 446.09 g/mol | |||
| HBA | 10 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -2.65 | |||
| TPSA | 214.44 | |||
| RB | 7 |