General Information of the Compound
| Compound ID |
CP0487558
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| Compound Name |
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]benzamide
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| Structure |
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| Formula |
C58H86N6O38
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| Molecular Weight |
1475.33
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| Canonical SMILES |
COCCOc1nc(N)c2nc(O)n(Cc3ccc(cc3)C(=O)NC[C@H]3O[C@@H]4O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@@H]%10[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@H]4O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)c2n1
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| InChI |
InChI=1S/C58H86N6O38/c1-87-6-7-88-57-62-47(59)25-48(63-57)64(58(86)61-25)9-16-2-4-17(5-3-16)49(85)60-8-18-40-26(71)33(78)50(89-18)97-41-19(10-65)91-52(35(80)28(41)73)99-43-21(12-67)93-54(37(82)30(43)75)101-45-23(14-69)95-56(39(84)32(45)77)102-46-24(15-70)94-55(38(83)31(46)76)100-44-22(13-68)92-53(36(81)29(44)74)98-42-20(11-66)90-51(96-40)34(79)27(42)72/h2-5,18-24,26-46,50-56,65-84H,6-15H2,1H3,(H,60,85)(H,61,86)(H2,59,62,63)/t18-,19-,20-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-,52-,53-,54-,55-,56-/m1/s1
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| InChIKey |
ZHYQXNHKCYGNLL-JHDBRMJESA-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