General Information of the Compound
| Compound ID |
CP0415529
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| Compound Name |
[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
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| Structure |
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| Formula |
C10H15Cl2N2O13P3S
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| Molecular Weight |
567.126
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| Canonical SMILES |
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)n1ccc(=O)[nH]c1=S
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| InChI |
InChI=1S/C10H15Cl2N2O13P3S/c11-10(12,28(18,19)20)29(21,22)27-30(23,24)25-3-4-6(16)7(17)8(26-4)14-2-1-5(15)13-9(14)31/h1-2,4,6-8,16-17H,3H2,(H,21,22)(H,23,24)(H,13,15,31)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1
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| InChIKey |
BAIJAODZQNTGJN-XVFCMESISA-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
Protein ID: PT04714, P2Y purinoceptor 2
Protein ID: PT05219, P2Y purinoceptor 4
Protein ID: PT02796, P2Y purinoceptor 6