General Information of the Compound
| Compound ID |
CP0565060
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
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| Formula |
C22H28N6O4
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| Molecular Weight |
440.504
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCc3ccccc3)ncnc12
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| InChI |
InChI=1S/C22H28N6O4/c1-2-23-21(31)18-16(29)17(30)22(32-18)28-13-27-15-19(25-12-26-20(15)28)24-11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12-13,16-18,22,29-30H,2,6-7,10-11H2,1H3,(H,23,31)(H,24,25,26)/t16-,17+,18-,22+/m0/s1
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| InChIKey |
ZFCWTCGMLFOWCC-RQXXJAGISA-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: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3