General Information of the Compound
| Compound ID |
CP0498808
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| Compound Name |
2-amino-4-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(3-phenylpropylamino)-9H-purin-9-yl)-tetrahydrofuran-2-yl)methylthio)butanoic acid
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| Structure |
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| Formula |
C23H30N6O5S
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| Molecular Weight |
502.597
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| Canonical SMILES |
NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCc3ccccc3)ncnc12)C(O)=O
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| InChI |
InChI=1S/C23H30N6O5S/c24-15(23(32)33)8-10-35-11-16-18(30)19(31)22(34-16)29-13-28-17-20(26-12-27-21(17)29)25-9-4-7-14-5-2-1-3-6-14/h1-3,5-6,12-13,15-16,18-19,22,30-31H,4,7-11,24H2,(H,32,33)(H,25,26,27)/t15?,16-,18-,19-,22-/m1/s1
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| InChIKey |
QAVAAPUGVSFKKD-SYDIUPFYSA-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