General Information of the Compound
| Compound ID |
CP0446154
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-pentylphenyl)ethynyl]purin-9-yl]oxolane-2-carboxamide
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| Structure |
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| Formula |
C26H32N6O5
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| Molecular Weight |
508.579
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| Canonical SMILES |
CCCCCc1ccc(cc1)C#Cc1nc(NOC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
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| InChI |
InChI=1S/C26H32N6O5/c1-4-6-7-8-16-9-11-17(12-10-16)13-14-18-29-23(31-36-3)19-24(30-18)32(15-28-19)26-21(34)20(33)22(37-26)25(35)27-5-2/h9-12,15,20-22,26,33-34H,4-8H2,1-3H3,(H,27,35)(H,29,30,31)/t20-,21+,22-,26+/m0/s1
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| InChIKey |
QNYOBYKULUANIU-IMIIHFCZSA-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