Compound F2A
Identifiers
- Canonical SMILES:
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)O3
- IUPAC name:
2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine - InChi:
InChI=1S/C11H18N5O11P3/c12-10-9-11(14-3-13-10)16(4-15-9)8-1-6(17)7(26-8)2-25-28(18,19)5-29(20,21)27-30(22,23)24/h3-4,6-8,17H,1-2,5H2,(H,18,19)(H,20,21)(H2,12,13,14)(H2,22,23,24)/t6-,7+,8+/m0/s1
- InChiKey:
XETARULVTCYJAN-XLPZGREQSA-N
- SMARTS:
[#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#7](:[#6]:[#7]:[#6]:1:2)-[#6@H]1-[#6]-[#6@H](-[#8])-[#6@@H](-[#6]-[#8]-[#15@](-[#8])(=[#8])-[#6]-[#15@@](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#8]-1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
15667210
CHEMBL1162297
F2A
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 4fo6 | June 20, 2012 | Gosavi Rajendrakumar A., Moon Andrea F., Kunkel Thomas A., Pedersen Lars C., Bebenek Katarzyna. 2012. The catalytic cycle for ribonucleotide incorporation by human DNA Pol λ Nucleic Acids Research |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 489.02 g/mol | |||
| HBA | 11 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -0.49 | |||
| TPSA | 249.67 | |||
| RB | 8 |