General Information of the Compound
| Compound ID |
CP0495145
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-2-carboxamide
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| Structure |
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| Formula |
C25H32N6O6
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| Molecular Weight |
512.567
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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]3OCc3cccc(OC)c3)ncnc12
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| InChI |
InChI=1S/C25H32N6O6/c1-3-26-24(34)21-19(32)20(33)25(37-21)31-13-29-18-22(27-12-28-23(18)31)30-16-8-5-9-17(16)36-11-14-6-4-7-15(10-14)35-2/h4,6-7,10,12-13,16-17,19-21,25,32-33H,3,5,8-9,11H2,1-2H3,(H,26,34)(H,27,28,30)/t16-,17-,19+,20-,21+,25-/m1/s1
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| InChIKey |
BFRLXNXMJLTBAD-MDIPFLTBSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3