General Information of the Compound
| Compound ID |
CP0419651
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| Compound Name |
(2R,3R,4S,5R)-2-[2-chloro-6-(4-phenylbutylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Formula |
C20H24ClN5O4
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| Molecular Weight |
433.896
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCc3ccccc3)nc(Cl)nc12
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| InChI |
InChI=1S/C20H24ClN5O4/c21-20-24-17(22-9-5-4-8-12-6-2-1-3-7-12)14-18(25-20)26(11-23-14)19-16(29)15(28)13(10-27)30-19/h1-3,6-7,11,13,15-16,19,27-29H,4-5,8-10H2,(H,22,24,25)/t13-,15-,16-,19-/m1/s1
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| InChIKey |
AIJPTCVDEDYCCU-NVQRDWNXSA-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: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3