General Information of the Compound
| Compound ID |
CP0015034
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| Compound Name |
[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
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| Structure |
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| Formula |
C16H20N5O13P3
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| Molecular Weight |
583.28
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| Canonical SMILES |
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
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| InChI |
InChI=1S/C16H20N5O13P3/c22-12-10(6-31-36(27,28)34-37(29,30)33-35(24,25)26)32-16(13(12)23)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-23H,6H2,(H,27,28)(H,29,30)(H,17,18,20)(H2,24,25,26)/t10-,12-,13-,16-/m1/s1
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| InChIKey |
MXSCITZYHDRLLP-XNIJJKJLSA-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