General Information of the Compound
| Compound ID |
CP0398359
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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-ethylpyrazol-4-yl)methyl]butanamide
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| Structure |
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| Formula |
C20H29N9O4S
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| Molecular Weight |
491.578
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| Canonical SMILES |
CCn1cc(CNC(=O)[C@@H](N)CCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)cn1
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| InChI |
InChI=1S/C20H29N9O4S/c1-2-28-7-11(6-27-28)5-23-19(32)12(21)3-4-34-8-13-15(30)16(31)20(33-13)29-10-26-14-17(22)24-9-25-18(14)29/h6-7,9-10,12-13,15-16,20,30-31H,2-5,8,21H2,1H3,(H,23,32)(H2,22,24,25)/t12-,13+,15+,16+,20+/m0/s1
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| InChIKey |
NPHWQHJVJMDKDU-WUMBASEESA-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