General Information of the Compound
| Compound ID |
CP0417215
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| Compound Name |
2-chloro-N6-(R)-3-tetrahydrofuranyl-9H-(2-C-methyl-5-N-methylthiocarbamoyl-beta-D-ribofuranosyl)adenine
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| Structure |
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| Formula |
C17H23ClN6O5S
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| Molecular Weight |
458.928
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| Canonical SMILES |
CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc23)[C@](C)(O)[C@@H]1O
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| InChI |
InChI=1S/C17H23ClN6O5S/c1-17(26)11(25)9(6-28-16(30)19-2)29-14(17)24-7-20-10-12(21-8-3-4-27-5-8)22-15(18)23-13(10)24/h7-9,11,14,25-26H,3-6H2,1-2H3,(H,19,30)(H,21,22,23)/t8-,9-,11-,14-,17-/m1/s1
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| InChIKey |
RYGIFFCNIBVJRY-HOUWJUEGSA-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