2-Ethoxy-9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine

Base Information

• Chemical Name: 2-Ethoxy-9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine
• CAS No.: 159002-28-5
• Molecular Formula: C12H18N5O8P
• Molecular Weight: 391.27
• UNII: 3NX9M1B2ZV
• DSSTox Substance ID: DTXSID00166559
• Wikidata: Q27257796
• Mol file: 159002-28-5.mol

Synonyms:159002-28-5;2-Ethoxy-9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine;UNII-3NX9M1B2ZV;3NX9M1B2ZV;[(2R,3S,4S,5R)-5-(6-amino-2-ethoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;SCHEMBL5878805;DTXSID00166559;FLUDARABINE PHOSPHATE IMPURITY F [EP IMPURITY];Q27257796;2-ETHOXY-9-(5-O-PHOSPHONO-.BETA.-D-ARABINOFURANOSYL)-9H-PURIN-6-AMINE;9H-PURIN-6-AMINE, 2-ETHOXY-9-(5-O-PHOSPHONO-.BETA.-D-ARABINOFURANOSYL)-

Chemical Property of 2-Ethoxy-9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine

Chemical Property:

• PKA: 1.86±0.10(Predicted)
• XLogP3: -2.8
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 391.08929955
• Heavy Atom Count: 26
• Complexity: 540

Purity/Quality:

> 95% ^*data from raw suppliers

2-Ethoxy-9-(5-O-phosphono-β-D-arabinofuranosyl)-9H-purin-6-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: CCOC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
• Isomeric SMILES: CCOC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
• Uses: 2-Ethoxy-9-(5-O-phosphono-β-D-arabinofuranosyl)-9H-purin-6-amine is derived from Methyl 2,3,5-Tri-O-benzoyl-α-D-arabinofuranoside (M330830), which is used in the preparation of 1-α- and 1-β-D-Arabinofuranosyl-2-nitroimidazole (α-AZA and β-AZA) as synthons for a number of potential markers of tissue hypoxia.

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