General Information of the Compound
| Compound ID |
CP0426959
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| Compound Name |
N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(2R)-oxolan-2-yl]amino]purin-2-yl]pyrazole-4-carboxamide
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| Structure |
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| Formula |
C25H28N8O6
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| Molecular Weight |
536.549
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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)NCc1ccccc1
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| InChI |
InChI=1S/C25H28N8O6/c34-12-16-19(35)20(36)24(39-16)32-13-27-18-21(29-17-7-4-8-38-17)30-25(31-22(18)32)33-11-15(10-28-33)23(37)26-9-14-5-2-1-3-6-14/h1-3,5-6,10-11,13,16-17,19-20,24,34-36H,4,7-9,12H2,(H,26,37)(H,29,30,31)/t16-,17-,19-,20-,24-/m1/s1
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| InChIKey |
HUBYSDJAVMTPID-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