General Information of the Compound
| Compound ID |
CP0415526
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| Compound Name |
[2-cyanoethoxy(hydroxy)phosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
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| Structure |
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| Formula |
C12H19N3O18P4
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| Molecular Weight |
617.183
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| Canonical SMILES |
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCCC#N)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
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| InChI |
InChI=1S/C12H19N3O18P4/c13-3-1-5-28-34(20,21)31-36(24,25)33-37(26,27)32-35(22,23)29-6-7-9(17)10(18)11(30-7)15-4-2-8(16)14-12(15)19/h2,4,7,9-11,17-18H,1,5-6H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,14,16,19)/t7-,9-,10-,11-/m1/s1
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| InChIKey |
YXQHIYLIDUDMIY-QCNRFFRDSA-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