General Information of the Compound
| Compound ID |
CP0453274
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| Compound Name |
(2S,3S,4R)-3,4-dihydroxy-5-((S)-2-iodo-6-methoxyamino-9H-purin-3-yl)-tetrahydro-furan-2-carboxylic acid ethylamide
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| Structure |
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| Formula |
C13H17IN6O5
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| Molecular Weight |
464.22
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NOC)nc(I)nc12
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| InChI |
InChI=1S/C13H17IN6O5/c1-3-15-11(23)8-6(21)7(22)12(25-8)20-4-16-5-9(19-24-2)17-13(14)18-10(5)20/h4,6-8,12,21-22H,3H2,1-2H3,(H,15,23)(H,17,18,19)/t6-,7+,8-,12+/m0/s1
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| InChIKey |
FNIYVUQSPPYXFQ-FLNNQWSLSA-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