General Information of the Compound
| Compound ID |
CP0516650
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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,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]benzamide
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| Structure |
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| Formula |
C52H76N6O33
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| Molecular Weight |
1313.189
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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]3[C@H](O)[C@H]4O)[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/C52H76N6O33/c1-78-6-7-79-51-56-42(53)23-43(57-51)58(52(77)55-23)9-15-2-4-16(5-3-15)44(76)54-8-17-36-24(64)30(70)45(80-17)87-37-18(10-59)82-47(32(72)26(37)66)89-39-20(12-61)84-49(34(74)28(39)68)91-41-22(14-63)85-50(35(75)29(41)69)90-40-21(13-62)83-48(33(73)27(40)67)88-38-19(11-60)81-46(86-36)31(71)25(38)65/h2-5,17-22,24-41,45-50,59-75H,6-14H2,1H3,(H,54,76)(H,55,77)(H2,53,56,57)/t17-,18-,19-,20-,21-,22-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,45-,46-,47-,48-,49-,50-/m1/s1
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| InChIKey |
SVDDILDERHRRJR-JUWPGLLESA-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