General Information of the Compound
| Compound ID |
CP0499369
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| Compound Name |
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[3-(3-nitrophenyl)propoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
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| Structure |
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| Formula |
C18H25N4O17P3
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| Molecular Weight |
662.331
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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\OCCCc2cccc(c2)[N+]([O-])=O)[nH]c1=O
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| InChI |
InChI=1S/C18H25N4O17P3/c23-15-13(10-36-41(31,32)39-42(33,34)38-40(28,29)30)37-17(16(15)24)21-7-6-14(19-18(21)25)20-35-8-2-4-11-3-1-5-12(9-11)22(26)27/h1,3,5-7,9,13,15-17,23-24H,2,4,8,10H2,(H,31,32)(H,33,34)(H,19,20,25)(H2,28,29,30)/t13-,15-,16-,17-/m1/s1
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| InChIKey |
VRMSKJWDXHXVTC-MWQQHZPXSA-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