General Information of the Compound
| Compound ID |
CP0451808
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3-hydroxy-3-(4-methoxyphenyl)prop-1-ynyl)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
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| Structure |
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| Formula |
C24H28N6O6
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| Molecular Weight |
496.524
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccc(OC)cc1
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| InChI |
InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-15(31)13-6-8-14(35-3)9-7-13)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1
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| InChIKey |
MHCRJYQDBVSROS-NICAYJAGSA-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