General Information of the Compound
| Compound ID |
CP0525442
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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,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(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-5-yl]methyl]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)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]%11[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@H]4O)[C@H](O)[C@H]%11O)[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/C64H96N6O43/c1-96-6-7-97-63-68-52(65)27-53(69-63)70(64(95)67-27)9-17-2-4-18(5-3-17)54(94)66-8-19-44-28(78)36(86)55(98-19)107-45-20(10-71)100-57(38(88)30(45)80)109-47-22(12-73)102-59(40(90)32(47)82)111-49-24(14-75)104-61(42(92)34(49)84)113-51-26(16-77)105-62(43(93)35(51)85)112-50-25(15-76)103-60(41(91)33(50)83)110-48-23(13-74)101-58(39(89)31(48)81)108-46-21(11-72)99-56(106-44)37(87)29(46)79/h2-5,19-26,28-51,55-62,71-93H,6-16H2,1H3,(H,66,94)(H,67,95)(H2,65,68,69)/t19-,20-,21-,22-,23-,24-,25-,26-,28-,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 |
FVTLPIHZSAHTBS-JMENLTEASA-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