General Information of the Compound
| Compound ID |
CP0444811
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| Compound Name |
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C21H20BrN7O5
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| Molecular Weight |
530.339
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| Canonical SMILES |
Nc1nc(N\N=C\c2ccc(o2)-c2ccc(Br)cc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C21H20BrN7O5/c22-11-3-1-10(2-4-11)13-6-5-12(33-13)7-25-28-21-26-18(23)15-19(27-21)29(9-24-15)20-17(32)16(31)14(8-30)34-20/h1-7,9,14,16-17,20,30-32H,8H2,(H3,23,26,27,28)/b25-7+/t14-,16-,17-,20-/m1/s1
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| InChIKey |
XTDKAAMWJMRALL-HSYXGJODSA-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