General Information of the Compound
| Compound ID |
CP0487210
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| Compound Name |
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-phenylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-phenylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
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| Structure |
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| Formula |
C36H48N6O23P4
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| Molecular Weight |
1056.695
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| Canonical SMILES |
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc\c(=N\OCCCc3ccccc3)[nH]c2=O)O[C@H]([C@@H]1O)n1cc\c(=N\OCCCc2ccccc2)[nH]c1=O
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| InChI |
InChI=1S/C36H48N6O23P4/c43-29-25(61-33(31(29)45)41-17-15-27(37-35(41)47)39-57-19-7-13-23-9-3-1-4-10-23)21-59-66(49,50)63-68(53,54)65-69(55,56)64-67(51,52)60-22-26-30(44)32(46)34(62-26)42-18-16-28(38-36(42)48)40-58-20-8-14-24-11-5-2-6-12-24/h1-6,9-12,15-18,25-26,29-34,43-46H,7-8,13-14,19-22H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,37,39,47)(H,38,40,48)/t25-,26-,29-,30-,31-,32-,33-,34-/m1/s1
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| InChIKey |
QMCHGCVSODSXDQ-ZHELWVPESA-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