Compound A1C5A
Identifiers
- Canonical SMILES:
NC1=NC(=O)N2C=CN([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=N1
- IUPAC name:
(5S)-2-amino-8-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}imidazo[1,2-a][1,3,5]triazin-4(8H)-one - InChi:
InChI=1S/C10H16N5O14P3/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,4-7,16-17H,3H2,(H,22,23)(H,24,25)(H2,11,13,18)(H2,19,20,21)/t4-,5-,6-,7-/m1/s1
- InChiKey:
IQZUXNWUNRGQBD-DBRKOABJSA-N
- SMARTS:
[#7]-[#6]1:[#7]:[#6](=[#8]):[#7]2:[#6]:[#6]:[#7](-[#6@@H]3-[#8]-[#6@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H](-[#8])-[#6@H]-3-[#8]):[#6]:2:[#7]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
A1C5A
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 9zp4 | Dec. 16, 2025 | No publication |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 522.99 g/mol | |||
| HBA | 13 | |||
| HBD | 7 | |||
| HBA + HBD | ||||
| AlogP | -2.56 | |||
| TPSA | 287.72 | |||
| RB | 8 |