General Information of the Compound
| Compound ID |
CP0014826
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| Compound Name |
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(4-methoxybenzoyl)oxyoxolan-3-yl] 4-methoxybenzoate
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| Structure |
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| Formula |
C26H28N5O17P3
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| Molecular Weight |
775.45
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| Canonical SMILES |
COc1ccc(cc1)C(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1OC(=O)c1ccc(OC)cc1)n1cnc2c(N)ncnc12
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| InChI |
InChI=1S/C26H28N5O17P3/c1-41-16-7-3-14(4-8-16)25(32)45-20-18(11-43-50(37,38)48-51(39,40)47-49(34,35)36)44-24(31-13-30-19-22(27)28-12-29-23(19)31)21(20)46-26(33)15-5-9-17(42-2)10-6-15/h3-10,12-13,18,20-21,24H,11H2,1-2H3,(H,37,38)(H,39,40)(H2,27,28,29)(H2,34,35,36)/t18-,20-,21-,24-/m1/s1
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| InChIKey |
RKFOOQRRMNOARS-UMCMBGNQSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04758, P2X purinoceptor 1
Protein ID: PT04148, P2X purinoceptor 2
Protein ID: PT03393, P2X purinoceptor 3
Protein ID: PT02908, P2X purinoceptor 4
Protein ID: PT01449, P2X purinoceptor 7