General Information of the Compound
| Compound ID |
CP0409147
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| Compound Name |
2-(4-dimethylaminomethyl-1,2,3-triazol-1-yl)-N6-methyl-9-(beta-D-ribofuranosyl)adenine
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| Structure |
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| Formula |
C16H23N9O4
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| Molecular Weight |
405.419
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| Canonical SMILES |
CNc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)-n1cc(CN(C)C)nn1
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| InChI |
InChI=1S/C16H23N9O4/c1-17-13-10-14(20-16(19-13)25-5-8(21-22-25)4-23(2)3)24(7-18-10)15-12(28)11(27)9(6-26)29-15/h5,7,9,11-12,15,26-28H,4,6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1
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| InChIKey |
CRKZMZSQJYBAJR-SDBHATRESA-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: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3