Synonyms: MRS-2179
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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13
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Hydrogen bond donors
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3
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Rotatable bonds
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7
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Topological polar surface area
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223.66
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Molecular weight
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423.03
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XLogP
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-3.24
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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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CNc1ncnc2c1ncn2C1CC(C(O1)COP(=O)(O)[O-])OP(=O)(O)[O-]
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Isomeric SMILES
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CNc1ncnc2c1ncn2[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)[O-])OP(=O)(O)[O-]
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InChI
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InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/p-2/t6-,7+,8+/m0/s1
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InChI Key
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CCPLITQNIFLYQB-XLPZGREQSA-L
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