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08T : Summary
Code 
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08T
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One-letter code 
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X
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Molecule name 
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[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-tris(fluoranyl)beryllium
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Systematic names 
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Formula 
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C10 H14 Be F3 N5 O10 P2
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Formal charge 
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0
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Molecular weight 
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492.201 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.370 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[Be](F)(F)F)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
[Be](OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(F)(F)F |
Canonical SMILES
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CACTVS |
3.370 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[Be](F)(F)F)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
[Be](OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)(F)(F)F |
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IUPAC InChI  | InChI=1S/C10H15N5O10P2.Be.3FH/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;3*1H/q;+4;;;/p-4/t4-,6-,7-,10-;;;;/m1..../s1 |
IUPAC InChI key  | WOGYHYSOODLXII-KWIZKVQNSA-J |
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wwPDB Information |
Atom count 
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45 (31 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2011-10-18
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Last modified at 
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2011-12-30
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Status 
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Released
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Obsoleted 
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Not Assigned
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