General Information of the Compound
| Compound ID |
CP0455806
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| Compound Name |
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C29H28N8O4
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| Molecular Weight |
552.595
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| Canonical SMILES |
Nc1nc(N\N=C\c2ccc(cc2)N(c2ccccc2)c2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C29H28N8O4/c30-26-23-27(36(17-31-23)28-25(40)24(39)22(16-38)41-28)34-29(33-26)35-32-15-18-11-13-21(14-12-18)37(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-15,17,22,24-25,28,38-40H,16H2,(H3,30,33,34,35)/b32-15+/t22-,24-,25-,28-/m1/s1
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| InChIKey |
BSBGWMHQUSMMBO-HIJSFIBBSA-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a