General Information of the Compound
| Compound ID |
CP0375615
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H32FN3O22P4
|
||||||||||||||||||
| Molecular Weight |
833.391
|
||||||||||||||||||
| Canonical SMILES |
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(NOCc3ccccc3)nc2=O)[C@H](O)[C@@H](F)[C@@H]1O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H32FN3O22P4/c23-15-16(28)12(8-27)44-21(18(15)30)45-50(35,36)47-52(39,40)48-51(37,38)46-49(33,34)42-10-13-17(29)19(31)20(43-13)26-7-6-14(24-22(26)32)25-41-9-11-4-2-1-3-5-11/h1-7,12-13,15-21,27-31H,8-10H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,24,25,32)/t12-,13-,15+,16-,17-,18-,19-,20-,21-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VNAVHLYUKQZQDG-PUTNOJKFSA-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 | |||||||||||||||||||
| ChEMBL 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: PT04714, P2Y purinoceptor 2
Protein ID: PT05219, P2Y purinoceptor 4
Protein ID: PT02796, P2Y purinoceptor 6