General Information of the Compound
| Compound ID |
CP0372683
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| Compound Name |
2-Hydroxymethyl-5-{6-(3-iodo-benzylamino)-2-[4-(4-methoxy-phenyl)-pyrazol-1-yl]-purin-9-yl}-tetrahydro-furan-3,4-diol
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| Structure |
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| Formula |
C27H26IN7O5
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| Molecular Weight |
655.453
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| Canonical SMILES |
COc1ccc(cc1)-c1cnn(c1)-c1nc(NCc2cccc(I)c2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C27H26IN7O5/c1-39-19-7-5-16(6-8-19)17-11-31-35(12-17)27-32-24(29-10-15-3-2-4-18(28)9-15)21-25(33-27)34(14-30-21)26-23(38)22(37)20(13-36)40-26/h2-9,11-12,14,20,22-23,26,36-38H,10,13H2,1H3,(H,29,32,33)/t20-,22-,23-,26?/m1/s1
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| InChIKey |
LHHKPNOHZCRPQI-CUVLRLMBSA-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
Protein ID: PT01279, Adenosine receptor A3