General Information of the Compound
| Compound ID |
CP0460274
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| Compound Name |
[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
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| Structure |
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| Formula |
C26H30IN4O20P3
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| Molecular Weight |
938.36
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| Canonical SMILES |
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H]2OC(Cc3ccccc3)O[C@H]12)n1ccc(=O)[nH]c1=O)n1cc(I)c(=O)[nH]c1=O
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| InChI |
InChI=1S/C26H30IN4O20P3/c27-13-9-31(26(37)29-22(13)35)23-19(34)18(33)14(46-23)10-44-52(38,39)50-54(42,43)51-53(40,41)45-11-15-20-21(24(47-15)30-7-6-16(32)28-25(30)36)49-17(48-20)8-12-4-2-1-3-5-12/h1-7,9,14-15,17-21,23-24,33-34H,8,10-11H2,(H,38,39)(H,40,41)(H,42,43)(H,28,32,36)(H,29,35,37)/t14-,15-,17?,18-,19-,20-,21-,23-,24-/m1/s1
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| InChIKey |
QLNLOFBLBCXERM-RLNMLFRGSA-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: PT02796, P2Y purinoceptor 6