General Information of the Compound
| Compound ID |
CP0485934
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| Compound Name |
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(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 |
C19H27N7O21P4
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| Molecular Weight |
813.349
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| Canonical SMILES |
Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O1
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| InChI |
InChI=1S/C19H27N7O21P4/c20-18-23-15-12(16(31)24-18)21-6-26(15)11-3-7(27)8(43-11)4-41-48(33,34)45-50(37,38)47-51(39,40)46-49(35,36)42-5-9-13(29)14(30)17(44-9)25-2-1-10(28)22-19(25)32/h1-2,6-9,11,13-14,17,27,29-30H,3-5H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,22,28,32)(H3,20,23,24,31)/t7-,8+,9+,11+,13+,14+,17+/m0/s1
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| InChIKey |
FZOKIFDNPVZUQG-DBBURVGMSA-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