General Information of the Compound
| Compound ID |
CP0384294
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| Compound Name |
(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3,4-dihydroxy-N,N-dimethylthiolane-2-carboxamide
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| Structure |
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| Formula |
C16H21ClN6O3S
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| Molecular Weight |
412.903
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| Canonical SMILES |
CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC3)nc(Cl)nc12
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| InChI |
InChI=1S/C16H21ClN6O3S/c1-22(2)14(26)11-9(24)10(25)15(27-11)23-6-19-8-12(18-5-7-3-4-7)20-16(17)21-13(8)23/h6-7,9-11,15,24-25H,3-5H2,1-2H3,(H,18,20,21)/t9-,10+,11-,15+/m0/s1
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| InChIKey |
XEIMWXWXYYOFBI-BQVMBELUSA-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