General Information of the Compound
| Compound ID |
CP0384299
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| Compound Name |
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(2-hydroxyethyl)-N-methylthiolane-2-carboxamide
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| Structure |
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| Formula |
C20H22ClIN6O4S
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| Molecular Weight |
604.858
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| Canonical SMILES |
CN(CCO)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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| InChI |
InChI=1S/C20H22ClIN6O4S/c1-27(5-6-29)18(32)15-13(30)14(31)19(33-15)28-9-24-12-16(25-20(21)26-17(12)28)23-8-10-3-2-4-11(22)7-10/h2-4,7,9,13-15,19,29-31H,5-6,8H2,1H3,(H,23,25,26)/t13-,14+,15-,19+/m0/s1
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| InChIKey |
XCHYITXDTFKRLZ-QCUYGVNKSA-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