General Information of the Compound
| Compound ID |
CP0394587
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| Compound Name |
3-(5-aminothiophen-2-yl)-N-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]benzamide
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| Structure |
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| Formula |
C27H33N7O5S
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| Molecular Weight |
567.672
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| Canonical SMILES |
Nc1ccc(s1)-c1cccc(c1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C27H33N7O5S/c28-20-9-8-19(40-20)16-6-5-7-17(12-16)26(38)30-11-4-2-1-3-10-29-24-21-25(32-14-31-24)34(15-33-21)27-23(37)22(36)18(13-35)39-27/h5-9,12,14-15,18,22-23,27,35-37H,1-4,10-11,13,28H2,(H,30,38)(H,29,31,32)/t18-,22-,23-,27-/m1/s1
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| InChIKey |
XPWJOKLEKNEYIH-TXAJWUPVSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3