[[(2S,3S,5R)-5-[6-Amino-2-(3-Bromo-2-Oxopropyl)Sulfanylpurin-9-Yl]-3-Hydroxyoxolan-2-Yl]-Phosphonooxymethyl] Dihydrogen Phosphate
[CAS# 110356-02-0]

Identification

• Name: [[(2S,3S,5R)-5-[6-Amino-2-(3-Bromo-2-Oxopropyl)Sulfanylpurin-9-Yl]-3-Hydroxyoxolan-2-Yl]-Phosphonooxymethyl] Dihydrogen Phosphate
• Synonyms: [[(2S,3S,5R)-5-[6-Amino-2-(3-Bromo-2-Oxo-Propyl)Sulfanyl-Purin-9-Yl]-3-Hydroxy-Tetrahydrofuran-2-Yl]-Phosphonooxy-Methyl] Dihydrogen Phosphate; [[(2S,3S,5R)-5-[6-Amino-2-[(3-Bromo-2-Oxopropyl)Thio]-9-Purinyl]-3-Hydroxy-2-Tetrahydrofuranyl]-Phosphonooxymethyl] Dihydrogen Phosphate; [[(2S,3S,5R)-5-[6-Amino-2-[(3-Bromo-2-Keto-Propyl)Thio]Purin-9-Yl]-3-Hydroxy-Tetrahydrofuran-2-Yl]-Phosphonooxy-Methyl] Dihydrogen Phosphate
• Molecular Formula: C₁₃H₁₈BrN₅O₁₁P₂S
• Molecular Weight: 594.22
• CAS Registry Number: 110356-02-0
• SMILES: [C@@H]1(C(O[P](=O)(O)O)O[P](=O)(O)O)[C@@H](O)C[C@@H](O1)[N]2C=NC3=C2N=C(N=C3N)SCC(CBr)=O
• InChI: 1S/C13H18BrN5O11P2S/c14-2-5(20)3-33-13-17-10(15)8-11(18-13)19(4-16-8)7-1-6(21)9(28-7)12(29-31(22,23)24)30-32(25,26)27/h4,6-7,9,12,21H,1-3H2,(H2,15,17,18)(H2,22,23,24)(H2,25,26,27)/t6-,7+,9-/m0/s1
• InChIKey: ZHUXFFFCPDPJSU-OOZYFLPDSA-N