General Information of the Compound
| Compound ID |
CP0467515
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[6-(cyclobutylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C17H21IN6O3
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| Molecular Weight |
484.298
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CCC3)nc(I)nc12
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| InChI |
InChI=1S/C17H21IN6O3/c1-19-15(27)17-5-8(17)10(11(25)12(17)26)24-6-20-9-13(21-7-3-2-4-7)22-16(18)23-14(9)24/h6-8,10-12,25-26H,2-5H2,1H3,(H,19,27)(H,21,22,23)/t8-,10-,11+,12+,17+/m1/s1
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| InChIKey |
DLDARLPRPDBNGA-AJGIJSAOSA-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: PT00862, Adenosine receptor A2a
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3