General Information of the Compound
| Compound ID |
CP0674108
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| Compound Name |
(Rp)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-phosphonatooxy-phosphoryl]boranuide
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| Formula |
C10H15BN5Na3O9P2
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| Molecular Weight |
490.986
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| Canonical SMILES |
[BH3-][P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
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| InChI |
InChI=1S/C10H17BN5O9P2.3Na/c11-26(19,25-27(20,21)22)23-1-4-6(17)7(18)10(24-4)16-3-15-5-8(12)13-2-14-9(5)16;;;/h2-4,6-7,10,17-18H,1H2,11H3,(H2,12,13,14)(H2,20,21,22);;;/q-1;3*+1/p-2/t4-,6-,7-,10-,26-;;;/m1.../s1
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| InChIKey |
UFAIXLICDVSVFE-DHHUSZJHSA-L
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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: PT02919, P2Y purinoceptor 1
Protein ID: PT01877, P2Y purinoceptor 1