General Information of the Compound
| Compound ID |
CP0064631
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| Compound Name |
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
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| Structure |
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| Formula |
C18H25N3O11P2
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| Molecular Weight |
521.356
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| Canonical SMILES |
Cn1c(=O)n(cc\c1=N/OCc1ccccc1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C18H25N3O11P2/c1-20-14(19-30-9-12-5-3-2-4-6-12)7-8-21(18(20)24)17-16(23)15(22)13(32-17)10-31-34(28,29)11-33(25,26)27/h2-8,13,15-17,22-23H,9-11H2,1H3,(H,28,29)(H2,25,26,27)/b19-14+/t13-,15-,16-,17-/m1/s1
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| InChIKey |
JOCMZOPRZSOYRO-XWJPGZQWSA-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: PT04712, 5'-nucleotidase
Protein ID: PT03381, 5'-nucleotidase
Protein ID: PT05434, P2Y purinoceptor 14
Protein ID: PT02796, P2Y purinoceptor 6