5'-Adenylyl (alpha,beta-Bromomethylene)Diphosphonate
[CAS# 97474-27-6]

Identification

• Name: 5'-Adenylyl (alpha,beta-Bromomethylene)Diphosphonate
• Synonyms: [(2R,3S,4R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-[Bromo-(Hydroxy-Phosphonooxy-Phosphoryl)Methyl]Phosphinic Acid; [(2R,3S,4R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-[Bromo-(Hydroxy-Phosphonooxyphosphoryl)
• Molecular Formula: C₁₁H₁₇BrN₅O₁₂P₃
• Molecular Weight: 584.11
• CAS Registry Number: 97474-27-6
• SMILES: [N]2(C1=NC=NC(=C1N=C2)N)C3[C@@H]([C@@H]([C@H](O3)CO[P](C([P](O[P](O)(=O)O)(=O)O)Br)(=O)O)O)O
• InChI: 1S/C11H17BrN5O12P3/c12-11(31(22,23)29-32(24,25)26)30(20,21)27-1-4-6(18)7(19)10(28-4)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H,20,21)(H,22,23)(H2,13,14,15)(H2,24,25,26)/t4-,6-,7-,10?,11?/m1/s1
• InChIKey: SZDDAIIYYHYDHQ-PMTYRTFJSA-N

Properties

• Density: 2.723g/cm³ (Cal.)
• Boiling point: 951.237°C at 760 mmHg (Cal.)
• Flash point: 529.089°C (Cal.)