General Information of the Compound
| Compound ID |
CP0376073
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-iodo-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
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| Structure |
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| Formula |
C14H19IN6O4
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| Molecular Weight |
462.248
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(I)nc12
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| InChI |
InChI=1S/C14H19IN6O4/c1-3-16-10-6-11(20-14(15)19-10)21(5-18-6)13-8(23)7(22)9(25-13)12(24)17-4-2/h5,7-9,13,22-23H,3-4H2,1-2H3,(H,17,24)(H,16,19,20)/t7-,8+,9-,13+/m0/s1
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| InChIKey |
JKEKHMHZOGHMCB-QRIDJOKKSA-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: PT01279, Adenosine receptor A3