General Information of the Compound
| Compound ID |
CP0382300
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| Compound Name |
[[(2R,3S,4R,5R)-5-[4-[3-[4-[2-(but-3-ynylamino)-2-oxoethoxy]phenyl]propoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
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| Structure |
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| Formula |
C24H33N4O17P3
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| Molecular Weight |
742.461
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| Canonical SMILES |
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cc\c(=N\OCCCc2ccc(OCC(=O)NCCC#C)cc2)[nH]c1=O
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| InChI |
InChI=1S/C24H33N4O17P3/c1-2-3-11-25-20(29)15-40-17-8-6-16(7-9-17)5-4-13-41-27-19-10-12-28(24(32)26-19)23-22(31)21(30)18(43-23)14-42-47(36,37)45-48(38,39)44-46(33,34)35/h1,6-10,12,18,21-23,30-31H,3-5,11,13-15H2,(H,25,29)(H,36,37)(H,38,39)(H,26,27,32)(H2,33,34,35)/t18-,21-,22-,23-/m1/s1
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| InChIKey |
XFDQWGJBBWWSOY-RLLPEYFOSA-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