General Information of the Compound
| Compound ID |
CP0401596
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| Compound Name |
[[(2R,3S,4R,5R)-5-[4-[(3-cyano-3,3-diphenylpropoxy)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
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| Structure |
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| Formula |
C25H29N4O15P3
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| Molecular Weight |
718.442
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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\OCCC(C#N)(c2ccccc2)c2ccccc2)[nH]c1=O
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| InChI |
InChI=1S/C25H29N4O15P3/c26-16-25(17-7-3-1-4-8-17,18-9-5-2-6-10-18)12-14-40-28-20-11-13-29(24(32)27-20)23-22(31)21(30)19(42-23)15-41-46(36,37)44-47(38,39)43-45(33,34)35/h1-11,13,19,21-23,30-31H,12,14-15H2,(H,36,37)(H,38,39)(H,27,28,32)(H2,33,34,35)/t19-,21-,22-,23-/m1/s1
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| InChIKey |
YWGARZGMLXLDKP-JMJGKCIBSA-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