General Information of the Compound
| Compound ID |
CP0538491
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| Compound Name |
[[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
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| Structure |
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| Formula |
C18H22ClN5O9P2
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| Molecular Weight |
549.801
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| Canonical SMILES |
O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc2c(NCc3ccccc3)nc(Cl)nc12
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| InChI |
InChI=1S/C18H22ClN5O9P2/c19-18-22-15(20-6-10-4-2-1-3-5-10)11-7-21-24(16(11)23-18)17-14(26)13(25)12(33-17)8-32-35(30,31)9-34(27,28)29/h1-5,7,12-14,17,25-26H,6,8-9H2,(H,30,31)(H,20,22,23)(H2,27,28,29)/t12-,13-,14-,17-/m1/s1
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| InChIKey |
WSMAWKQTHDXPAT-VMUDFCTBSA-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