General Information of the Compound
| Compound ID |
CP0444859
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| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(isothiocyanatomethyl)anilino]purin-9-yl]oxolane-3,4-diol
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| Formula |
C18H18N6O4S
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| Molecular Weight |
414.447
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CN=C=S)cc3)ncnc12
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| InChI |
InChI=1S/C18H18N6O4S/c25-6-12-14(26)15(27)18(28-12)24-8-22-13-16(20-7-21-17(13)24)23-11-3-1-10(2-4-11)5-19-9-29/h1-4,7-8,12,14-15,18,25-27H,5-6H2,(H,20,21,23)/t12-,14-,15-,18-/m1/s1
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| InChIKey |
PEDLBCRPVDJPRL-SCFUHWHPSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3