Compound D2X
Identifiers
- Canonical SMILES:
Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(O)n1
- IUPAC name:
3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium - InChi:
InChI=1S/C12H17N3O8P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-15(8)6-10-5-13-9(2)14-12(10)16/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,16,17,18,19,20,21)/p+1
- InChiKey:
FBFAORFKQFQJGN-UHFFFAOYSA-O
- SMARTS:
[#6]-[#6]1:[#7]:[#6]:[#6](-[#6]-[#7+]2:[#6]:[#16]:[#6](-[#6]-[#6]-[#8]-[#15@](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8]):[#6]:2-[#6]):[#6](-[#8]):[#7]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
24832040
D2X
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 426.03 g/mol | |||
| HBA | 8 | |||
| HBD | 4 | |||
| HBA + HBD | ||||
| AlogP | 0.97 | |||
| TPSA | 163.18 | |||
| RB | 8 |