General Information of the Compound
| Compound ID |
CP0734850
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| Compound Name |
(Rp)-P1-Borano P1,P3-5'-Di-2-methylthioadenosine 5'-Triphosphate tributylammonium
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| Formula |
C58H113BN13O15P3S2
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| Molecular Weight |
1400.486
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| Canonical SMILES |
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
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| InChI |
InChI=1S/C22H32BN10O15P3S2.3C12H27N/c1-52-21-28-15(24)9-17(30-21)32(5-26-9)19-13(36)11(34)7(45-19)3-43-49(23,38)47-51(41,42)48-50(39,40)44-4-8-12(35)14(37)20(46-8)33-6-27-10-16(25)29-22(53-2)31-18(10)33;3*1-4-7-10-13(11-8-5-2)12-9-6-3/h5-8,11-14,19-20,34-37H,3-4,23H2,1-2H3,(H,39,40)(H,41,42)(H2,24,28,30)(H2,25,29,31);3*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,19-,20-,49-;;;/m1.../s1
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| InChIKey |
VKEVOGSKFCPELH-YJUIMAJFSA-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