General Information of the Compound
| Compound ID |
CP0445456
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| Compound Name |
4-((1-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-6-((R)-tetrahydrofuran-2-ylamino)-9H-purin-2-yl)-1H-pyrazole-4-carboxamido)methyl)benzoic acid
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| Structure |
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| Formula |
C26H28N8O8
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| Molecular Weight |
580.558
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCCO3)nc(nc12)-n1cc(cn1)C(=O)NCc1ccc(cc1)C(O)=O
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| InChI |
InChI=1S/C26H28N8O8/c35-11-16-19(36)20(37)24(42-16)33-12-28-18-21(30-17-2-1-7-41-17)31-26(32-22(18)33)34-10-15(9-29-34)23(38)27-8-13-3-5-14(6-4-13)25(39)40/h3-6,9-10,12,16-17,19-20,24,35-37H,1-2,7-8,11H2,(H,27,38)(H,39,40)(H,30,31,32)/t16-,17-,19-,20-,24-/m1/s1
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| InChIKey |
FTIBWMISNBSPGI-BNCYDMKUSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3