General Information of the Compound
| Compound ID |
CP0382272
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| Compound Name |
1-deoxy-1-{2-chloro-6-[N'-(2-thiophen-2-yl-acetyl)-hydrazino]-9H-purin-9-yl}-N-ethyl-beta-D-ribofuranuronamide
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| Structure |
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| Formula |
C18H20ClN7O5S
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| Molecular Weight |
481.922
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NNC(=O)Cc3cccs3)nc(Cl)nc12
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| InChI |
InChI=1S/C18H20ClN7O5S/c1-2-20-16(30)13-11(28)12(29)17(31-13)26-7-21-10-14(22-18(19)23-15(10)26)25-24-9(27)6-8-4-3-5-32-8/h3-5,7,11-13,17,28-29H,2,6H2,1H3,(H,20,30)(H,24,27)(H,22,23,25)/t11-,12+,13-,17+/m0/s1
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| InChIKey |
MXNGBNYQJCQGEV-PFHKOEEOSA-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