General Information of the Compound
| Compound ID |
CP0430000
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| Compound Name |
5-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonyl]benzene-1,2,4-tricarboxylic acid
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| Structure |
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| Formula |
C23H21N5O11
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| Molecular Weight |
543.445
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| Canonical SMILES |
CC1(C)O[C@@H]2[C@@H](COC(=O)c3cc(C(O)=O)c(cc3C(O)=O)C(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
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| InChI |
InChI=1S/C23H21N5O11/c1-23(2)38-14-12(37-18(15(14)39-23)28-7-27-13-16(24)25-6-26-17(13)28)5-36-22(35)11-4-9(20(31)32)8(19(29)30)3-10(11)21(33)34/h3-4,6-7,12,14-15,18H,5H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H2,24,25,26)/t12-,14-,15-,18-/m1/s1
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| InChIKey |
QGLFCVYOHXUGTQ-SCFUHWHPSA-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: PT04758, P2X purinoceptor 1
Protein ID: PT04148, P2X purinoceptor 2
Protein ID: PT03393, P2X purinoceptor 3
Protein ID: PT02908, P2X purinoceptor 4
Protein ID: PT01449, P2X purinoceptor 7