General Information of the Compound
| Compound ID |
CP0446164
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| Compound Name |
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-methyloxolane-2-carboxamide
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| Structure |
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| Formula |
C21H22N6O5
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| Molecular Weight |
438.444
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| Canonical SMILES |
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NOC)nc(nc12)C#Cc1ccc(C)cc1
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| InChI |
InChI=1S/C21H22N6O5/c1-11-4-6-12(7-5-11)8-9-13-24-18(26-31-3)14-19(25-13)27(10-23-14)21-16(29)15(28)17(32-21)20(30)22-2/h4-7,10,15-17,21,28-29H,1-3H3,(H,22,30)(H,24,25,26)/t15-,16+,17-,21+/m0/s1
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| InChIKey |
RBUDYDKBCPJISI-GRXQJBFDSA-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