General Information of the Compound
| Compound ID |
CP0562508
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| Compound Name |
[(2R,3S,4R,5R)-5-[4-[(3-hexa-1,5-diynylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
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| Structure |
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| Formula |
C22H25N3O12P2
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| Molecular Weight |
585.399
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| Canonical SMILES |
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cc\c(=N\OCc2cccc(c2)C#CCCC#C)[nH]c1=O
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| InChI |
InChI=1S/C22H25N3O12P2/c1-2-3-4-5-7-15-8-6-9-16(12-15)13-34-24-18-10-11-25(22(28)23-18)21-20(27)19(26)17(36-21)14-35-39(32,33)37-38(29,30)31/h1,6,8-12,17,19-21,26-27H,3-4,13-14H2,(H,32,33)(H,23,24,28)(H2,29,30,31)/t17-,19-,20-,21-/m1/s1
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| InChIKey |
HBDLPKDBEOEVAO-CWJKEVGVSA-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: PT05219, P2Y purinoceptor 4
Protein ID: PT02796, P2Y purinoceptor 6