General Information of the Compound
| Compound ID |
CP0847207
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| Compound Name |
disodium 5-[3-(5-Amino-2-furan-2-yl-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-propyl]-benzo[1,3]dioxole-2,2-dicarboxylic acid
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| Structure |
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| Formula |
C22H15N7Na2O7
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| Molecular Weight |
535.384
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| Canonical SMILES |
Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(C(=O)[O-])(C(=O)[O-])O3)c2nc(-c3ccco3)nn12.[Na+].[Na+]
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| InChI |
InChI=1S/C22H17N7O7.2Na/c23-21-26-17-12(18-25-16(27-29(18)21)14-4-2-8-34-14)10-24-28(17)7-1-3-11-5-6-13-15(9-11)36-22(35-13,19(30)31)20(32)33;;/h2,4-6,8-10H,1,3,7H2,(H2,23,26)(H,30,31)(H,32,33);;/q;2*+1/p-2
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| InChIKey |
VAVPESRAQRWHGS-UHFFFAOYSA-L
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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