General Information of the Compound
| Compound ID |
CP0463240
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| Compound Name |
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
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| Structure |
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| Formula |
C18H27N5O20P4S
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| Molecular Weight |
789.392
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| Canonical SMILES |
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3ccc(=O)[nH]c3=S)O2)c(=O)n1
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| InChI |
InChI=1S/C18H27N5O20P4S/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(39-13)6-37-44(29,30)41-46(33,34)43-47(35,36)42-45(31,32)38-7-10-14(26)15(27)16(40-10)23-4-2-12(25)21-18(23)48/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,19,20,28)(H,21,25,48)/t8-,9+,10+,13+,14+,15+,16+/m0/s1
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| InChIKey |
FYCRPTCGPHMUOQ-MIYUEGBISA-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