General Information of the Compound
| Compound ID |
CP0454470
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| Compound Name |
(2S,3S,4R,5R)-2-(chloromethyl)-5-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
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| Structure |
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| Formula |
C14H17Cl2N5O4
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| Molecular Weight |
390.227
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| Canonical SMILES |
O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc12
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| InChI |
InChI=1S/C14H17Cl2N5O4/c15-3-7-9(22)10(23)13(25-7)21-5-17-8-11(18-6-1-2-24-4-6)19-14(16)20-12(8)21/h5-7,9-10,13,22-23H,1-4H2,(H,18,19,20)/t6-,7-,9-,10-,13-/m1/s1
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| InChIKey |
HKSFAGXGJFDWRL-KWGHVAAJSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3