Compound RTP
Identifiers
- Canonical SMILES:
NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
- IUPAC name:
1-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-1,2,4-triazole-3-carboxamide - InChi:
InChI=1S/C8H15N4O14P3/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(24-8)1-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H,19,20)(H,21,22)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1
- InChiKey:
MMJOCKKLRMRSEQ-AFCXAGJDSA-N
- SMARTS:
[#7]-[#6](=[#8])-[#6]1:[#7]:[#6]:[#7](:[#7]:1)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15@](-[#8])(=[#8])-[#8]-[#15@@](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H](-[#8])-[#6@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
122108
CHEMBL398463
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 2e9r | Jan. 26, 2007 | Ferrer-Orta Cristina, Arias Armando, Pérez-Luque Rosa, Escarmís Cristina, Domingo Esteban, Verdaguer Nuria. . Sequential structures provide insights into the fidelity of RNA replication Proceedings of the National Academy of Sciences |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 483.98 g/mol | |||
| HBA | 12 | |||
| HBD | 7 | |||
| HBA + HBD | ||||
| AlogP | -2.66 | |||
| TPSA | 283.31 | |||
| RB | 9 |