3-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-(Hydroxymethyl)Oxolan-3-Yl]Oxy-Hydroxyphosphoryl]Oxymethyl]-3,4-Dihydroxyoxolan-2-Yl]Imidazo[2,1-f]Purine-5-Sulfonic Acid
[CAS# 73962-12-6]

Identification

• Name: 3-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-(Hydroxymethyl)Oxolan-3-Yl]Oxy-Hydroxyphosphoryl]Oxymethyl]-3,4-Dihydroxyoxolan-2-Yl]Imidazo[2,1-f]Purine-5-Sulfonic Acid
• Synonyms: 3-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-(Hydroxymethyl)Tetrahydrofuran-3-Yl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Imidazo[2,1-F]Purine-5-Sulfonic Acid; 3-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-(Hydroxymethyl)-3-Tetrahydrofuranyl]Oxy-Hydroxyphosphoryl]Oxymethyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]-5-Imidazo[2,1-F]Purinesulfonic Acid; 3-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2-Amino-6-Keto-3H-Purin-9-Yl)-4-Hydroxy-2-Methylol-Tetrahydrofuran-3-Yl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Imidazo[2,1-F]Purine-5-Sulfonic Acid
• Molecular Formula: C₂₂H₂₅N₁₀O₁₄PS
• Molecular Weight: 716.53
• CAS Registry Number: 73962-12-6
• SMILES: [C@H]4(O)[C@H]([C@H]([N]3C2=C(C1=NC=C[N]1C(=N2)[S](O)(=O)=O)N=C3)O[C@@H]4CO[P](=O)(O[C@H]7[C@H]([C@H]([N]5C=NC6=C5NC(=NC6=O)N)O[C@@H]7CO)O)O)O
• InChI: 1S/C22H25N10O14PS/c23-21-27-17-10(18(37)29-21)26-6-32(17)20-13(36)14(7(3-33)44-20)46-47(38,39)43-4-8-11(34)12(35)19(45-8)31-5-25-9-15-24-1-2-30(15)22(28-16(9)31)48(40,41)42/h1-2,5-8,11-14,19-20,33-36H,3-4H2,(H,38,39)(H,40,41,42)(H3,23,27,29,37)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: PBKWHLCDNNAYHE-XPWFQUROSA-N

Properties

• Density: 2.486g/cm³ (Cal.)