General Information of the Compound
| Compound ID |
CP0579353
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C17H19F3N6O5
|
||||||||||||||||||
| Molecular Weight |
444.37
|
||||||||||||||||||
| Canonical SMILES |
OC[C@@H]1NC(=N)N2C[C@H](OC(=O)c3ccccc3C(F)(F)F)C(O)(O)[C@@]22NC(=N)N[C@@H]12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C17H19F3N6O5/c18-17(19,20)8-4-2-1-3-7(8)12(28)31-10-5-26-14(22)23-9(6-27)11-15(26,16(10,29)30)25-13(21)24-11/h1-4,9-11,27,29-30H,5-6H2,(H2,22,23)(H3,21,24,25)/t9-,10-,11-,15-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JASALYCADJWQID-VEABSNGSSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03043, Sodium channel protein type 4 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha