General Information of the Compound
| Compound ID |
CP0467106
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| Compound Name |
1-deoxy-1-{2-chloro-6-[N'-(5-methyl-thiophene-2-carbonyl)-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)c3ccc(C)s3)nc(Cl)nc12
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| InChI |
InChI=1S/C18H20ClN7O5S/c1-3-20-16(30)12-10(27)11(28)17(31-12)26-6-21-9-13(22-18(19)23-14(9)26)24-25-15(29)8-5-4-7(2)32-8/h4-6,10-12,17,27-28H,3H2,1-2H3,(H,20,30)(H,25,29)(H,22,23,24)/t10-,11+,12-,17+/m0/s1
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| InChIKey |
BQVUMSDCPMEXQG-HBGPKNEHSA-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