General Information of the Compound
| Compound ID |
CP0204630
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| Compound Name |
(1S,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(chloromethyl)bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C12H13Cl2N5O2
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| Molecular Weight |
330.175
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| Canonical SMILES |
Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CCl)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C12H13Cl2N5O2/c13-2-12-1-4(12)6(7(20)8(12)21)19-3-16-5-9(15)17-11(14)18-10(5)19/h3-4,6-8,20-21H,1-2H2,(H2,15,17,18)/t4-,6-,7+,8+,12+/m1/s1
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| InChIKey |
ILGXIHCYMHMQRI-OBPILZPTSA-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