General Information of the Compound
| Compound ID |
CP0394490
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| Compound Name |
(2R,3R,4S,5R)-2-[6-(ethylamino)-2-hex-1-ynylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C18H25N5O4
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| Molecular Weight |
375.429
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| Canonical SMILES |
CCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C18H25N5O4/c1-3-5-6-7-8-12-21-16(19-4-2)13-17(22-12)23(10-20-13)18-15(26)14(25)11(9-24)27-18/h10-11,14-15,18,24-26H,3-6,9H2,1-2H3,(H,19,21,22)/t11-,14-,15-,18-/m1/s1
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| InChIKey |
DCQKFEHUCAMISH-XKLVTHTNSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3