General Information of the Compound
| Compound ID |
CP0394507
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| Compound Name |
(2R,3R,4S,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Synonyms |
(2R,3R,4S,5R)-2-(2-hex-1-ynyl-6-methylaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
2-(1-Hexynyl)-N-methyladenosine
2-(1-Hexynyl)-N6-methyladenosine
403842-38-6
AKOS024456680
BDBM50003273
CHEMBL260563
GTPL5599
GTPL5736
HEMADO
HEMADO, >=99% (HPLC), solid
Hemado
MolPort-006-822-566
SCHEMBL935096
ZINC3995955
[3H]HEMADO
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| Structure |
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| Formula |
C17H23N5O4
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| Molecular Weight |
361.402
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| Canonical SMILES |
CCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C17H23N5O4/c1-3-4-5-6-7-11-20-15(18-2)12-16(21-11)22(9-19-12)17-14(25)13(24)10(8-23)26-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,18,20,21)/t10-,13-,14-,17-/m1/s1
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| InChIKey |
KOCIMZNSNPOGOP-IWCJZZDYSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3
Clinical Information about the Compound