General Information of the Compound
| Compound ID |
CP0565894
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| Compound Name |
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[methyl(methylsulfonyl)amino]propan-2-yl]phosphonic acid
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| Structure |
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| Formula |
C20H32ClN6O9PS
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| Molecular Weight |
599.003
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| Canonical SMILES |
CN(CC(C)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc2c(NC3CCCC3)nc(Cl)nc12)P(O)(O)=O)S(C)(=O)=O
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| InChI |
InChI=1S/C20H32ClN6O9PS/c1-20(37(30,31)32,10-26(2)38(3,33)34)35-9-13-14(28)15(29)18(36-13)27-17-12(8-22-27)16(24-19(21)25-17)23-11-6-4-5-7-11/h8,11,13-15,18,28-29H,4-7,9-10H2,1-3H3,(H,23,24,25)(H2,30,31,32)/t13-,14-,15-,18-,20?/m1/s1
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| InChIKey |
UNPLFAQHIDLLKM-FSXPKSEBSA-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