General Information of the Compound
| Compound ID |
CP0461923
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| Compound Name |
ethyl 4-[[[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-carbonyl]amino]methyl]benzoate
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| Structure |
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| Formula |
C28H32N8O8
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| Molecular Weight |
608.612
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| Canonical SMILES |
CCOC(=O)c1ccc(CNC(=O)c2cnn(c2)-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
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| InChI |
InChI=1S/C28H32N8O8/c1-2-42-27(41)16-7-5-15(6-8-16)10-29-25(40)17-11-31-36(12-17)28-33-23(32-19-4-3-9-43-19)20-24(34-28)35(14-30-20)26-22(39)21(38)18(13-37)44-26/h5-8,11-12,14,18-19,21-22,26,37-39H,2-4,9-10,13H2,1H3,(H,29,40)(H,32,33,34)/t18-,19-,21-,22-,26-/m1/s1
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| InChIKey |
NZSNQQHXVRYBPM-QVCZLDJNSA-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