General Information of the Compound
| Compound ID |
CP0482859
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| Compound Name |
[4-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]-2-nitrophenyl] 5-azidopentanoate
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| Structure |
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| Formula |
C34H40N12O9
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| Molecular Weight |
760.769
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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)Nc4ccc(OC(=O)CCCCN=[N+]=[N-])c(c4)[N+]([O-])=O)cc3)nc12
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| InChI |
InChI=1S/C34H40N12O9/c1-2-37-32(51)29-27(49)28(50)33(55-29)45-18-39-26-30(35)42-34(43-31(26)45)38-16-14-20-8-6-19(7-9-20)10-13-24(47)41-21-11-12-23(22(17-21)46(52)53)54-25(48)5-3-4-15-40-44-36/h6-9,11-12,17-18,27-29,33,49-50H,2-5,10,13-16H2,1H3,(H,37,51)(H,41,47)(H3,35,38,42,43)/t27-,28+,29-,33+/m0/s1
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| InChIKey |
YUKLIOPWFOODOO-KCIBBDPESA-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: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3