General Information of the Compound
| Compound ID |
CP0489299
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| Compound Name |
(1S,2R,4S)-2-[9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ylamino]-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid benzyl ester
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| Structure |
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| Formula |
C24H28N6O6
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| Molecular Weight |
496.524
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3C[C@@H]4CC[C@@H]3N4C(=O)OCc3ccccc3)ncnc12
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| InChI |
InChI=1S/C24H28N6O6/c31-9-17-19(32)20(33)23(36-17)29-12-27-18-21(25-11-26-22(18)29)28-15-8-14-6-7-16(15)30(14)24(34)35-10-13-4-2-1-3-5-13/h1-5,11-12,14-17,19-20,23,31-33H,6-10H2,(H,25,26,28)/t14-,15+,16-,17+,19+,20+,23+/m0/s1
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| InChIKey |
MNFHPWIRVBXAEP-HVGFECITSA-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