General Information of the Compound
| Compound ID |
CP0455811
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| Compound Name |
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(3-methylsulfanylpropylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C14H21N7O4S
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| Molecular Weight |
383.434
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| Canonical SMILES |
CSCC\C=N\Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C14H21N7O4S/c1-26-4-2-3-17-20-14-18-11(15)8-12(19-14)21(6-16-8)13-10(24)9(23)7(5-22)25-13/h3,6-7,9-10,13,22-24H,2,4-5H2,1H3,(H3,15,18,19,20)/b17-3+/t7-,9-,10-,13-/m1/s1
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| InChIKey |
KACGOMLHHMYJOU-WVTUPXKOSA-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