General Information of the Compound
| Compound ID |
CP0968825
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| Compound Name |
tetrasodium;[dichloro(phosphonato)methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-sulfanylidene-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
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| Structure |
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| Formula |
C25H21Cl2N2Na4O13P3S
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| Molecular Weight |
845.299
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| Canonical SMILES |
O=c1[nH]c(=S)c(C2c3ccccc3C=Cc3ccccc32)cn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
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| InChI |
InChI=1S/C25H25Cl2N2O13P3S.4Na/c26-25(27,43(33,34)35)44(36,37)42-45(38,39)40-12-18-20(30)21(31)23(41-18)29-11-17(22(46)28-24(29)32)19-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19;;;;/h1-11,18-21,23,30-31H,12H2,(H,36,37)(H,38,39)(H,28,32,46)(H2,33,34,35);;;;/q;4*+1/p-4/t18-,20-,21-,23-;;;;/m1..../s1
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| InChIKey |
JXIFORNRDNKNSS-YVSJQLSUSA-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