General Information of the Compound
| Compound ID |
CP0403797
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| Compound Name |
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(1-benzylpyrazol-4-yl)methyl]butanamide
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| Structure |
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| Formula |
C25H31N9O4S
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| Molecular Weight |
553.649
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| Canonical SMILES |
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cnn(Cc2ccccc2)c1
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| InChI |
InChI=1S/C25H31N9O4S/c26-17(24(37)28-8-16-9-32-33(11-16)10-15-4-2-1-3-5-15)6-7-39-12-18-20(35)21(36)25(38-18)34-14-31-19-22(27)29-13-30-23(19)34/h1-5,9,11,13-14,17-18,20-21,25,35-36H,6-8,10,12,26H2,(H,28,37)(H2,27,29,30)/t17-,18+,20+,21+,25+/m0/s1
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| InChIKey |
RNCWYNOSSMWXMM-PJBGZOMASA-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