General Information of the Compound
| Compound ID |
CP0454462
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| Compound Name |
(2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]oxolane-3,4-diol
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| Structure |
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| Formula |
C19H24ClN7O4
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| Molecular Weight |
449.899
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| Canonical SMILES |
Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc23)n1
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| InChI |
InChI=1S/C19H24ClN7O4/c1-9-5-10(2)27(25-9)6-12-14(28)15(29)18(31-12)26-8-21-13-16(22-11-3-4-30-7-11)23-19(20)24-17(13)26/h5,8,11-12,14-15,18,28-29H,3-4,6-7H2,1-2H3,(H,22,23,24)/t11-,12-,14-,15-,18-/m1/s1
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| InChIKey |
RBFWIGCXCSBGDT-AJKMGBEJSA-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