General Information of the Compound
| Compound ID |
CP0455651
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| Compound Name |
(2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H-purin-9-yl)-N-cyclobutyl-3,4-dihydroxy-tetrahydrothiophene-2-carboxamide
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| Structure |
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| Formula |
C21H22ClIN6O3S
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| Molecular Weight |
600.87
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| Canonical SMILES |
O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NC1CCC1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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| InChI |
InChI=1S/C21H22ClIN6O3S/c22-21-27-17(24-8-10-3-1-4-11(23)7-10)13-18(28-21)29(9-25-13)20-15(31)14(30)16(33-20)19(32)26-12-5-2-6-12/h1,3-4,7,9,12,14-16,20,30-31H,2,5-6,8H2,(H,26,32)(H,24,27,28)/t14-,15+,16-,20+/m0/s1
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| InChIKey |
YUOKEETUCXPRGI-KSVNGYGVSA-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