3'-Deoxyadenosine-2',5'-Diphosphoimidazolide
[CAS# 113888-20-3]

Identification

• Name: 3'-Deoxyadenosine-2',5'-Diphosphoimidazolide
• Synonyms: [(2R,3R,5S)-2-(6-Aminopurin-9-Yl)-5-[(Hydroxy-Imidazol-1-Yl-Phosphoryl)Oxymethyl]Tetrahydrofuran-3-Yl]Oxy-Imidazol-1-Yl-Phosphinic Acid; [(2R,3R,5S)-2-(6-Amino-9-Purinyl)-5-[(Hydroxy-(1-Imidazolyl)Phosphoryl)Oxymethyl]-3-Tetrahydrofuranyl]Oxy-(1-Imidazolyl)Phosphinic Acid; [(2R,3R,5S)-2-(6-Aminopurin-9-Yl)-5-[(Hydroxy-Imidazol-1-Yl-Phosphoryl)Oxymethyl]Oxolan-3-Yl]Oxy-Imidazol-1-Yl-Phosphinic Acid
• Molecular Formula: C₁₆H₁₉N₉O₇P₂
• Molecular Weight: 511.33
• CAS Registry Number: 113888-20-3
• SMILES: [C@H]1(O[C@@H](C[C@H]1O[P](=O)(O)[N]2C=NC=C2)CO[P](=O)(O)[N]3C=NC=C3)[N]4C5=C(N=C4)C(=NC=N5)N
• InChI: 1S/C16H19N9O7P2/c17-14-13-15(21-7-20-14)25(10-22-13)16-12(32-34(28,29)24-4-2-19-9-24)5-11(31-16)6-30-33(26,27)23-3-1-18-8-23/h1-4,7-12,16H,5-6H2,(H,26,27)(H,28,29)(H2,17,20,21)/t11-,12+,16+/m0/s1
• InChIKey: PLHILTSIFNHEGX-HWWQOWPSSA-N

Properties

• Density: 2.05g/cm³ (Cal.)
• Boiling point: 888.638°C at 760 mmHg (Cal.)
• Flash point: 491.231°C (Cal.)