General Information of the Compound
| Compound ID |
CP0513474
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| Compound Name |
(2R)-2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]butanedioic acid
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| Structure |
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| Formula |
C27H34N8O9
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| Molecular Weight |
614.616
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](CC(O)=O)C(O)=O)cc3)nc12
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| InChI |
InChI=1S/C27H34N8O9/c1-2-29-24(41)21-19(39)20(40)25(44-21)35-12-31-18-22(28)33-27(34-23(18)35)30-10-9-14-5-3-13(4-6-14)7-8-16(36)32-15(26(42)43)11-17(37)38/h3-6,12,15,19-21,25,39-40H,2,7-11H2,1H3,(H,29,41)(H,32,36)(H,37,38)(H,42,43)(H3,28,30,33,34)/t15-,19+,20-,21+,25-/m1/s1
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| InChIKey |
NVFHZJAWBNENJM-QNLLXNTNSA-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