[(2R,3S,4R,5R)-5-[6-Amino-2-(4-Bromo-4-Oxobuta-1,2-Dienyl)Sulfanylpurin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Methyl Dihydrogen Phosphate
[CAS# 124357-33-1]

Identification

• Name: [(2R,3S,4R,5R)-5-[6-Amino-2-(4-Bromo-4-Oxobuta-1,2-Dienyl)Sulfanylpurin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Methyl Dihydrogen Phosphate
• Synonyms: [(2R,3S,4R,5R)-5-[6-Amino-2-(4-Bromo-4-Oxo-Buta-1,2-Dienyl)Sulfanyl-Purin-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate; [(2R,3S,4R,5R)-5-[6-Amino-2-[(4-Bromo-4-Oxobuta-1,2-Dienyl)Thio]-9-Purinyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl Dihydrogen Phosphate; [(2R,3S,4R,5R)-5-[6-Amino-2-[(4-Bromo-4-Keto-Buta-1,2-Dienyl)Thio]Purin-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate
• Molecular Formula: C₁₄H₁₅BrN₅O₈PS
• Molecular Weight: 524.24
• CAS Registry Number: 124357-33-1
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](=O)(O)O)[N]2C3=C(N=C2)C(=NC(=N3)S[CH]=[C]=[CH]C(Br)=O)N
• InChI: 1S/C14H15BrN5O8PS/c15-7(21)2-1-3-30-14-18-11(16)8-12(19-14)20(5-17-8)13-10(23)9(22)6(28-13)4-27-29(24,25)26/h2-3,5-6,9-10,13,22-23H,4H2,(H2,16,18,19)(H2,24,25,26)/t1?,6-,9-,10-,13-/m1/s1
• InChIKey: LCXDUKDMKLXADI-DWHWANRFSA-N

Properties

• Density: 2.201g/cm³ (Cal.)
• Boiling point: 940.225°C at 760 mmHg (Cal.)
• Flash point: 522.43°C (Cal.)