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- ChemComp-08T: [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 08T
NameName: [[[(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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Chemical information

Composition
Formula: C10H14BeF3N5O10P2 / Number of atoms: 45 / Formula weight: 492.201 / Formal charge: 0
Others

3u5z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 08T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U5Z
History
Create componentOct 18, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[Be](F)(F)F)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.2[Be](OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(F)(F)F

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(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
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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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03WOGYHYSOODLXII-KWIZKVQNSA-J

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.2[[[(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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