General Information of the Compound
| Compound ID |
CP0526890
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| Compound Name |
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41S,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-41-yl]benzamide
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| Structure |
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| Formula |
C64H96N6O43
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| Molecular Weight |
1637.471
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| Canonical SMILES |
COCCOc1nc(N)c2nc(O)n(Cc3ccc(cc3)C(=O)N[C@H]3[C@H](O)[C@@H]4O[C@H](CO)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O4)[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)[C@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C64H96N6O43/c1-96-6-7-97-63-68-52(65)28-53(69-63)70(64(95)67-28)8-17-2-4-18(5-3-17)54(94)66-27-29(79)55-98-19(9-71)44(27)106-56-37(87)30(80)46(21(11-73)99-56)108-58-39(89)32(82)48(23(13-75)101-58)110-60-41(91)34(84)50(25(15-77)103-60)112-62-43(93)36(86)51(26(16-78)105-62)113-61-42(92)35(85)49(24(14-76)104-61)111-59-40(90)33(83)47(22(12-74)102-59)109-57-38(88)31(81)45(107-55)20(10-72)100-57/h2-5,19-27,29-51,55-62,71-93H,6-16H2,1H3,(H,66,94)(H,67,95)(H2,65,68,69)/t19-,20-,21-,22-,23-,24-,25-,26-,27+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1
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| InChIKey |
HCSRFFOXVPTEDP-IUKBSCCRSA-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