General Information of the Compound
| Compound ID |
CP0435271
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| Compound Name |
1-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-6-((R)-tetrahydrofuran-2-ylamino)-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid
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| Structure |
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| Formula |
C18H21N7O7
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| Molecular Weight |
447.408
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCCO3)nc(nc12)-n1cc(cn1)C(O)=O
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| InChI |
InChI=1S/C18H21N7O7/c26-6-9-12(27)13(28)16(32-9)24-7-19-11-14(21-10-2-1-3-31-10)22-18(23-15(11)24)25-5-8(4-20-25)17(29)30/h4-5,7,9-10,12-13,16,26-28H,1-3,6H2,(H,29,30)(H,21,22,23)/t9-,10-,12-,13-,16-/m1/s1
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| InChIKey |
RNCQMPBQKBPUPQ-ZGOQAQPGSA-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