General Information of the Compound
| Compound ID |
CP0424294
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| Compound Name |
(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
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| Structure |
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| Formula |
C48H56N8O6
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| Molecular Weight |
841.026
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| Canonical SMILES |
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
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| InChI |
InChI=1S/C48H56N8O6/c1-47(2,3)34-24-31(25-35(37(34)57)48(4,5)6)43(60)53-32-20-18-28(19-21-32)22-23-50-46-54-41(51-26-33(29-14-10-8-11-15-29)30-16-12-9-13-17-30)36-42(55-46)56(27-52-36)45-39(59)38(58)40(62-45)44(61)49-7/h8-21,24-25,27,33,38-40,45,57-59H,22-23,26H2,1-7H3,(H,49,61)(H,53,60)(H2,50,51,54,55)/t38-,39+,40-,45+/m0/s1
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| InChIKey |
OPDLTDYIRKUEAX-YHEPOBCMSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3