General Information of the Compound
| Compound ID |
CP0569883
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| Compound Name |
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-chloro-4-fluorobenzoate
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| Structure |
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| Formula |
C16H18ClFN6O5
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| Molecular Weight |
428.808
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| Canonical SMILES |
OC[C@@H]1NC(=N)N2C[C@H](OC(=O)c3ccc(F)cc3Cl)C(O)(O)[C@@]22NC(=N)N[C@@H]12
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| InChI |
InChI=1S/C16H18ClFN6O5/c17-8-3-6(18)1-2-7(8)12(26)29-10-4-24-14(20)21-9(5-25)11-15(24,16(10,27)28)23-13(19)22-11/h1-3,9-11,25,27-28H,4-5H2,(H2,20,21)(H3,19,22,23)/t9-,10-,11-,15-/m0/s1
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| InChIKey |
HLJJNNPHQAQLII-VEABSNGSSA-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: PT03043, Sodium channel protein type 4 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha