General Information of the Compound
| Compound ID |
CP0861771
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| Compound Name |
Di-(2-MeS)-adenosine 5',5''-P1,P4,beta,gamma-Methylene-tetraphosphate
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| Structure |
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| Formula |
C23H30N10Na4O18P4S2
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| Molecular Weight |
1014.535
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| Canonical SMILES |
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
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| InChI |
InChI=1S/C23H34N10O18P4S2.4Na/c1-56-22-28-16(24)10-18(30-22)32(5-26-10)20-14(36)12(34)8(48-20)3-46-54(42,43)50-52(38,39)7-53(40,41)51-55(44,45)47-4-9-13(35)15(37)21(49-9)33-6-27-11-17(25)29-23(57-2)31-19(11)33;;;;/h5-6,8-9,12-15,20-21,34-37H,3-4,7H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,24,28,30)(H2,25,29,31);;;;/q;4*+1/p-4/t8-,9-,12-,13-,14-,15-,20-,21-;;;;/m1..../s1
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| InChIKey |
ZCTGJDSLYNLUNE-QBVJLQLXSA-J
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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