Synonyms: MRS-2279
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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12
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Hydrogen bond donors
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5
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Rotatable bonds
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8
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Topological polar surface area
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208.77
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Molecular weight
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471.05
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XLogP
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-1.73
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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CNc1nc(Cl)nc2c1ncn2CC1CC(C(C1)COP(=O)(O)O)OP(=O)(O)O
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Isomeric SMILES
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CNc1nc(Cl)nc2c1ncn2C[C@H]1C[C@@H]([C@H](C1)COP(=O)(O)O)OP(=O)(O)O
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InChI
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InChI=1S/C13H20ClN5O8P2/c1-15-11-10-12(18-13(14)17-11)19(6-16-10)4-7-2-8(5-26-28(20,21)22)9(3-7)27-29(23,24)25/h6-9H,2-5H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9+/m1/s1
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InChI Key
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LPZJKPSGEADHTQ-HLTSFMKQSA-N
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