General Information of the Compound
| Compound ID |
CP0393984
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| Compound Name |
(2S,3S,4R)-5-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C23H28Cl2N8O7S
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| Molecular Weight |
631.499
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| Canonical SMILES |
CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(=O)(=O)N(CCCl)CCCl)ncnc12
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| InChI |
InChI=1S/C23H28Cl2N8O7S/c1-2-26-21(36)18-16(34)17(35)22(40-18)33-12-29-15-19(27-11-28-20(15)33)31-23(37)30-13-3-5-14(6-4-13)41(38,39)32(9-7-24)10-8-25/h3-6,11-12,16-18,22,34-35H,2,7-10H2,1H3,(H,26,36)(H2,27,28,30,31,37)/t16-,17+,18-,22?/m0/s1
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| InChIKey |
DONIJSNWGHAIHE-OFRRTHGGSA-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