General Information of the Compound
| Compound ID |
CP0386868
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| Compound Name |
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[[(1R,2S)-2-phenylcyclopropyl]amino]purin-9-yl]selenolane-2-carboxamide
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| Structure |
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| Formula |
C20H22N6O3Se
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| Molecular Weight |
473.395
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| Canonical SMILES |
CNC(=O)[C@H]1[Se][C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3C[C@H]3c3ccccc3)ncnc12
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| InChI |
InChI=1S/C20H22N6O3Se/c1-21-19(29)16-14(27)15(28)20(30-16)26-9-24-13-17(22-8-23-18(13)26)25-12-7-11(12)10-5-3-2-4-6-10/h2-6,8-9,11-12,14-16,20,27-28H,7H2,1H3,(H,21,29)(H,22,23,25)/t11-,12+,14-,15+,16-,20+/m0/s1
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| InChIKey |
RYCMKNGQAIESMF-OKLOZOLHSA-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