General Information of the Compound
| Compound ID |
CP0149504
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| Compound Name |
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid;azane
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| Structure |
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| Formula |
C17H38N9O12P3
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| Molecular Weight |
653.464
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| Canonical SMILES |
N.N.N.N.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@H]2OC3(CCCCC3)O[C@@H]12
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| InChI |
InChI=1S/C17H26N5O12P3.4H3N/c18-14-11-15(20-7-19-14)22(8-21-11)16-13-12(32-17(33-13)4-2-1-3-5-17)10(31-16)6-30-35(23,24)9-36(25,26)34-37(27,28)29;;;;/h7-8,10,12-13,16H,1-6,9H2,(H,23,24)(H,25,26)(H2,18,19,20)(H2,27,28,29);4*1H3/t10-,12-,13-,16-;;;;/m1..../s1
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| InChIKey |
AKBRTCIGLUNYMV-ORWCUUFYSA-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