General Information of the Compound
| Compound ID |
CP0433494
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C16H22ClN5O2
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| Molecular Weight |
351.838
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| Canonical SMILES |
CCC(CC)Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C16H22ClN5O2/c1-3-7(4-2)19-14-10-15(21-16(17)20-14)22(6-18-10)11-8-5-9(8)12(23)13(11)24/h6-9,11-13,23-24H,3-5H2,1-2H3,(H,19,20,21)/t8-,9+,11+,12+,13-/m0/s1
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| InChIKey |
SKWTZWKZAJNAQW-AMGFRPDHSA-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3