General Information of the Compound
| Compound ID |
CP0397880
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| Compound Name |
4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 3-nitro-phenyl ester
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| Structure |
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| Formula |
C23H23N5O7S
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| Molecular Weight |
513.532
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(cc1)S(=O)(=O)Oc1cccc(c1)[N+]([O-])=O
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| InChI |
InChI=1S/C23H23N5O7S/c1-3-12-26-21-19(22(29)27(13-4-2)23(26)30)24-20(25-21)15-8-10-18(11-9-15)36(33,34)35-17-7-5-6-16(14-17)28(31)32/h5-11,14H,3-4,12-13H2,1-2H3,(H,24,25)
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| InChIKey |
HYYOGEHGCDIFER-UHFFFAOYSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3