General Information of the Compound
| Compound ID |
CP0429610
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| Compound Name |
2-amino-4-(((2S,3S,4R,5R)-5-(6-amino-2-methyl-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methylthio)butanoic acid
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| Structure |
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| Formula |
C15H22N6O5S
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| Molecular Weight |
398.445
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| Canonical SMILES |
Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC(N)C(O)=O)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C15H22N6O5S/c1-6-19-12(17)9-13(20-6)21(5-18-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5,7-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H2,17,19,20)/t7?,8-,10-,11-,14-/m1/s1
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| InChIKey |
OOFUPOXPGCUZGZ-HVMNINKTSA-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: PT02598, DNA (cytosine-5)-methyltransferase 1
Protein ID: PT04206, DNA (cytosine-5)-methyltransferase 3B