General Information of the Compound
| Compound ID |
CP0057366
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| Compound Name |
(2R,3R,4S,5R)-2-(6-amino-2-((S)-1-hydroxy-3-phenylpropan-2-ylamino)-9H-purin-9-yl)-5-(2-ethyl-2H-tetrazol-5-yl)tetrahydrofuran-3,4-diol
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| Synonyms |
(S)-2-((6-Amino-9-(4-(2-ethyl-2H-tetrazole-5-yl)-4-de(hydroxymethyl)-1-deoxy-beta-D-ribofuranose-1-yl)-9H-purine-2-yl)amino)-3-phenyl-1-propanol
(S)-2-[[6-Amino-9-[4-(2-ethyl-2H-tetrazole-5-yl)-4-de(hydroxymethyl)-1-deoxy-beta-D-ribofuranose-1-yl]-9H-purine-2-yl]amino]-3-phenyl-1-propanol
BDBM50150766
CHEMBL186113
DJF621DE4F
GW-328267
GW328267
J2.047.755E
SCHEMBL1979140
UNII-DJF621DE4F
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| Structure |
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| Formula |
C21H26N10O4
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| Molecular Weight |
482.505
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| Canonical SMILES |
CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
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| InChI |
InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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| InChIKey |
FLBKPDIBGNWXMT-NIQZGXKPSA-N
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| CAS |
210237-78-8
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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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3
Clinical Information about the Compound