General Information of the Compound
| Compound ID |
CP0442763
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| Compound Name |
(2R,3R,4S,5R)-2-[6-[(2-chloro-5-methoxyphenyl)methylamino]-2-[4-(cyclopentylmethyl)triazol-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C26H31ClN8O5
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| Molecular Weight |
571.038
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| Canonical SMILES |
COc1ccc(Cl)c(CNc2nc(nc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)-n2cc(CC3CCCC3)nn2)c1
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| InChI |
InChI=1S/C26H31ClN8O5/c1-39-17-6-7-18(27)15(9-17)10-28-23-20-24(34(13-29-20)25-22(38)21(37)19(12-36)40-25)31-26(30-23)35-11-16(32-33-35)8-14-4-2-3-5-14/h6-7,9,11,13-14,19,21-22,25,36-38H,2-5,8,10,12H2,1H3,(H,28,30,31)/t19-,21-,22-,25-/m1/s1
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| InChIKey |
FSJVLFODYBZABL-PTGPVQHPSA-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