General Information of the Compound
| Compound ID |
CP0427026
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| Compound Name |
1-(6-(cyclopentylamino)-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid
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| Structure |
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| Formula |
C19H23N7O6
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| Molecular Weight |
445.436
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(nc12)-n1cc(cn1)C(O)=O
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| InChI |
InChI=1S/C19H23N7O6/c27-7-11-13(28)14(29)17(32-11)25-8-20-12-15(22-10-3-1-2-4-10)23-19(24-16(12)25)26-6-9(5-21-26)18(30)31/h5-6,8,10-11,13-14,17,27-29H,1-4,7H2,(H,30,31)(H,22,23,24)/t11-,13-,14-,17-/m1/s1
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| InChIKey |
KQNIKZQXSHVQCH-LSCFUAHRSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3