Compound GAP
Identifiers
- Canonical SMILES:
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]([O-])(=O)OC(=O)C[NH3+])[C@@H](O)[C@H]3O
- IUPAC name:
5'-O-{[(ammonioacetyl)oxy]phosphinato}adenosine - InChi:
InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
- InChiKey:
HROXHMRQKGGIFT-JJNLEZRASA-N
- SMARTS:
[#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#7](:[#6]:[#7]:[#6]:1:2)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15](-[#8-])(=[#8])-[#8]-[#6](=[#8])-[#6]-[#7+])-[#6@@H](-[#8])-[#6@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
5288364
GAP
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 404.09 g/mol | |||
| HBA | 12 | |||
| HBD | 4 | |||
| HBA + HBD | ||||
| AlogP | -3.70 | |||
| TPSA | 222.61 | |||
| RB | 6 |