General Information of the Compound
| Compound ID |
CP0435426
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| Compound Name |
2-[2-(4-Benzooxazol-2-yl-pyrazol-1-yl)-6-methylamino-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol
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| Structure |
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| Formula |
C21H20N8O5
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| Molecular Weight |
464.442
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| Canonical SMILES |
CNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)-n1cc(cn1)-c1nc2ccccc2o1
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| InChI |
InChI=1S/C21H20N8O5/c1-22-17-14-18(28(9-23-14)20-16(32)15(31)13(8-30)34-20)27-21(26-17)29-7-10(6-24-29)19-25-11-4-2-3-5-12(11)33-19/h2-7,9,13,15-16,20,30-32H,8H2,1H3,(H,22,26,27)/t13-,15-,16-,20?/m1/s1
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| InChIKey |
FSXCOMFDJBNLDD-XZHXJBAPSA-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