General Information of the Compound
| Compound ID |
CP0847178
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| Compound Name |
sodium bis(((((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methoxy)oxidophosphoryl)methyl)diphosphonate
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| Structure |
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| Formula |
C22H28N10Na4O15P4
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| Molecular Weight |
888.377
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| Canonical SMILES |
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)O1.[Na+].[Na+].[Na+].[Na+]
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| InChI |
InChI=1S/C22H32N10O15P4.4Na/c23-19-17-21(27-5-25-19)31(7-29-17)15-1-11(33)13(45-15)3-43-48(35,36)9-50(39,40)47-51(41,42)10-49(37,38)44-4-14-12(34)2-16(46-14)32-8-30-18-20(24)26-6-28-22(18)32;;;;/h5-8,11-16,33-34H,1-4,9-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,23,25,27)(H2,24,26,28);;;;/q;4*+1/p-4/t11-,12-,13+,14+,15+,16+;;;;/m0..../s1
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| InChIKey |
WQZKGNULCHOJTP-OUVOEGGQSA-J
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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: PT01953, Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Protein ID: PT01877, P2Y purinoceptor 1