General Information of the Compound
| Compound ID |
CP0488246
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| Compound Name |
(2S,3S,4R,5R)-5-[6-[[(1R,2R)-2-[(4-bromophenyl)methoxy]cyclopentyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C24H29BrN6O5
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| Molecular Weight |
561.437
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCC[C@H]3OCc3ccc(Br)cc3)ncnc12
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| InChI |
InChI=1S/C24H29BrN6O5/c1-2-26-23(34)20-18(32)19(33)24(36-20)31-12-29-17-21(27-11-28-22(17)31)30-15-4-3-5-16(15)35-10-13-6-8-14(25)9-7-13/h6-9,11-12,15-16,18-20,24,32-33H,2-5,10H2,1H3,(H,26,34)(H,27,28,30)/t15-,16-,18+,19-,20+,24-/m1/s1
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| InChIKey |
IPCOKIQQQVGBQN-FUWISXPPSA-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: PT01717, Adenosine receptor A1
Protein ID: PT01279, Adenosine receptor A3