General Information of the Compound
| Compound ID |
CP0428358
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| Compound Name |
(2R,3R,4S,5R)-2-[6-(ethylamino)-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C22H26N6O5
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| Molecular Weight |
454.487
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| Canonical SMILES |
CCNc1nc(OCCc2c[nH]c3ccccc23)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C22H26N6O5/c1-2-23-19-16-20(28(11-25-16)21-18(31)17(30)15(10-29)33-21)27-22(26-19)32-8-7-12-9-24-14-6-4-3-5-13(12)14/h3-6,9,11,15,17-18,21,24,29-31H,2,7-8,10H2,1H3,(H,23,26,27)/t15-,17-,18-,21-/m1/s1
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| InChIKey |
LFARSYIFQPUOHL-QTQZEZTPSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3