Synonyms: compound 34 [PMID:21528910] [ 1] | Up 4 -[1]3'-deoxy-3'-fluoroglucose
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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23
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Hydrogen bond donors
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10
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Rotatable bonds
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13
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Topological polar surface area
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400.37
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Molecular weight
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726.99
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XLogP
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-8.4
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No. Lipinski's rules broken
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3
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SMILES / InChI / InChIKey
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Canonical SMILES
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OCC1OC(OP(=O)(OP(=O)(OP(=O)(OP(=O)(OCC2OC(C(C2O)O)C2C=CC(=O)NC2=O)O)O)O)O)C(C(C1O)F)O
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Isomeric SMILES
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OC[C@H]1O[C@H](OP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)C2C=CC(=O)NC2=O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)F)O
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InChI
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InChI=1S/C16H26FNO22P4/c17-9-10(21)6(3-19)36-16(12(9)23)37-42(28,29)39-44(32,33)40-43(30,31)38-41(26,27)34-4-7-11(22)13(24)14(35-7)5-1-2-8(20)18-15(5)25/h1-2,5-7,9-14,16,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,18,20,25)/t5?,6-,7-,9+,10-,11-,12-,13-,14+,16-/m1/s1
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InChI Key
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SMNRFWMNPDABKZ-WVALLCKVSA-N
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