General Information of the Compound
| Compound ID |
CP0544060
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| Compound Name |
(3aS,4R,9S,10aS)-2,6-diamino-9-benzoyloxy-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid
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| Structure |
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| Formula |
C16H18N6O6
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| Molecular Weight |
390.356
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| Canonical SMILES |
OC(=O)[C@@H]1NC(=N)N2C[C@H](OC(=O)c3ccccc3)C(O)(O)[C@@]22NC(=N)N[C@@H]12
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| InChI |
InChI=1S/C16H18N6O6/c17-13-20-10-9(11(23)24)19-14(18)22-6-8(16(26,27)15(10,22)21-13)28-12(25)7-4-2-1-3-5-7/h1-5,8-10,26-27H,6H2,(H2,18,19)(H,23,24)(H3,17,20,21)/t8-,9+,10-,15-/m0/s1
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| InChIKey |
GXQODVAZRZCUHG-OFYUCFFLSA-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: PT01105, Sodium channel protein type 5 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha