Compound X0F
Identifiers
- Canonical SMILES:
NC1=C2N=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=NC(=O)N1
- IUPAC name:
2-oxo-2-hydroadenosine 5'-(tetrahydrogen triphosphate)
- InChi:
InChI=1S/C10H16N5O14P3/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
- InChiKey:
DJHOBIUAJLDRDQ-UUOKFMHZSA-N
- SMARTS:
[#7]-[#6]1:[#6]2:[#7]:[#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]:[#6](=[#8]):[#7]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
12942934
CHEMBL4447209
X0F
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 522.99 g/mol | |||
| HBA | 13 | |||
| HBD | 8 | |||
| HBA + HBD | ||||
| AlogP | -2.34 | |||
| TPSA | 299.10 | |||
| RB | 8 |