General Information of the Compound
| Compound ID |
CP0395074
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| Compound Name |
(2R,3S,4R,5R)-2-Hydroxymethyl-5-{6-[(pyridin-3-ylmethyl)-amino]-purin-9-yl}-tetrahydro-furan-3,4-diol
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| Structure |
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| Formula |
C16H18N6O4
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| Molecular Weight |
358.358
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccnc3)ncnc12
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| InChI |
InChI=1S/C16H18N6O4/c23-6-10-12(24)13(25)16(26-10)22-8-21-11-14(19-7-20-15(11)22)18-5-9-2-1-3-17-4-9/h1-4,7-8,10,12-13,16,23-25H,5-6H2,(H,18,19,20)/t10-,12-,13-,16-/m1/s1
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| InChIKey |
OGGGQWLDZCHKIQ-XNIJJKJLSA-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
Protein ID: PT01827, Adenosine receptor A3