General Information of the Compound
| Compound ID |
CP0568732
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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]-2-phosphonoacetic acid
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| Structure |
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| Formula |
C17H23ClN5O9P
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| Molecular Weight |
507.824
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| Canonical SMILES |
O[C@@H]1[C@@H](COC(C(O)=O)P(O)(O)=O)O[C@H]([C@@H]1O)n1ncc2c(NC3CCCC3)nc(Cl)nc12
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| InChI |
InChI=1S/C17H23ClN5O9P/c18-17-21-12(20-7-3-1-2-4-7)8-5-19-23(13(8)22-17)14-11(25)10(24)9(32-14)6-31-16(15(26)27)33(28,29)30/h5,7,9-11,14,16,24-25H,1-4,6H2,(H,26,27)(H,20,21,22)(H2,28,29,30)/t9-,10-,11-,14-,16?/m1/s1
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| InChIKey |
PTRPYXPJAKIGAI-BHCDIJIXSA-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