General Information of the Compound
| Compound ID |
CP0911161
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| Compound Name |
[({[boranyl({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid; pentakis(tributylamine)
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| Formula |
C78H163BN9O25P5
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| Molecular Weight |
1792.882
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| Canonical SMILES |
BP(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
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| InChI |
InChI=1S/C18H28BN4O25P5.5C12H27N/c19-49(32,45-52(37,38)47-50(33,34)41-5-7-11(26)13(28)15(43-7)22-3-1-9(24)20-17(22)30)46-53(39,40)48-51(35,36)42-6-8-12(27)14(29)16(44-8)23-4-2-10(25)21-18(23)31;5*1-4-7-10-13(11-8-5-2)12-9-6-3/h1-4,7-8,11-16,26-29H,5-6,19H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,20,24,30)(H,21,25,31);5*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,15-,16-;;;;;/m1...../s1
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| InChIKey |
YIQROOJZKCUKBD-WCEZFKSLSA-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: PT01877, P2Y purinoceptor 1
Protein ID: PT04714, P2Y purinoceptor 2
Protein ID: PT07316, P2Y purinoceptor 2