General Information of the Compound
| Compound ID |
CP0431165
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| Compound Name |
(2R)-2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C29H41N11O7
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| Molecular Weight |
655.717
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](CCCN=C(N)N)C(O)=O)cc3)nc12
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| InChI |
InChI=1S/C29H41N11O7/c1-2-33-25(44)22-20(42)21(43)26(47-22)40-14-36-19-23(30)38-29(39-24(19)40)35-13-11-16-7-5-15(6-8-16)9-10-18(41)37-17(27(45)46)4-3-12-34-28(31)32/h5-8,14,17,20-22,26,42-43H,2-4,9-13H2,1H3,(H,33,44)(H,37,41)(H,45,46)(H4,31,32,34)(H3,30,35,38,39)/t17-,20+,21-,22+,26-/m1/s1
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| InChIKey |
FFIPZTPOXCHWRL-IIHBFDQCSA-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