Compound V5A
Identifiers
- Canonical SMILES:
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[V](O)=O)[C@@H](O)[C@H]3O
- IUPAC name:
(adenosinato-kappaO~5'~)(hydroxy)oxovanadium
- InChi:
InChI=1S/C10H12N5O4.H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);1H2;;/q-1;;;+2/p-1/t4-,6-,7-,10-;;;/m1.../s1
- InChiKey:
JVJRKVXEYLCGDR-MSQVLRTGSA-M
- SMARTS:
[#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#7](:[#6]:[#7]:[#6]:1:2)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[V](-[#8])=[#8])-[#6@@H](-[#8])-[#6@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
V5A
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 350.03 g/mol | |||
| HBA | 9 | |||
| HBD | 4 | |||
| HBA + HBD | ||||
| AlogP | -2.17 | |||
| TPSA | 165.84 | |||
| RB | 4 |