General Information of the Compound
| Compound ID |
CP0487206
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| Compound Name |
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(4-phenylbutoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
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| Structure |
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| Formula |
C19H28N3O15P3
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| Molecular Weight |
631.361
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| Canonical SMILES |
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cc\c(=N\OCCCCc2ccccc2)[nH]c1=O
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| InChI |
InChI=1S/C19H28N3O15P3/c23-16-14(12-34-39(29,30)37-40(31,32)36-38(26,27)28)35-18(17(16)24)22-10-9-15(20-19(22)25)21-33-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,14,16-18,23-24H,4-5,8,11-12H2,(H,29,30)(H,31,32)(H,20,21,25)(H2,26,27,28)/t14-,16-,17-,18-/m1/s1
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| InChIKey |
YIIHWWZMFGDXDI-VDHUWJSZSA-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