[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-3-Phosphonooxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-5-(4-Amino-2-Oxopyrimidin-1-Yl)-4-Hydroxyoxolan-2-Yl]Methyl [(2R,3S,4S,5S)-5-[1-(2-Cyanoethyl)-2,4-Dioxopyrimidin-5-Yl]-4-Hydroxy-2-[[Hydroxy-[(2R,3S,4R,5R)-4-Hydroxy-2-(Hydroxymethyl)-5-(5-Methyl-2,4-Dioxopyrimidin-1-Yl)Oxolan-3-Yl]Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] Hydrogen Phosphate
[CAS# 76939-72-5]

Identification

• Name: [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-3-Phosphonooxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-5-(4-Amino-2-Oxopyrimidin-1-Yl)-4-Hydroxyoxolan-2-Yl]Methyl [(2R,3S,4S,5S)-5-[1-(2-Cyanoethyl)-2,4-Dioxopyrimidin-5-Yl]-4-Hydroxy-2-[[Hydroxy-[(2R,3S,4R,5R)-4-Hydroxy-2-(Hydroxymethyl)-5-(5-Methyl-2,4-Dioxopyrimidin-1-Yl)Oxolan-3-Yl]Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] Hydrogen Phosphate
• Synonyms: [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-5-(4-Amino-2-Oxo-Pyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Yl]Methyl [(2R,3S,4S,5S)-5-[1-(2-Cyanoethyl)-2,4-Dioxo-Pyrimidin-5-Yl]-4-Hydroxy-2-[[Hydroxy-[(2R,3S,4R,5R)-4-Hydroxy-2-(Hydroxymethyl)-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)Tetrahydrofuran-3-Yl]Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Hydrogen Phosphate; [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-5-(4-Amino-2-Oxo-1-Pyrimidinyl)-4-Hydroxy-2-Tetrahydrofuranyl]Methyl [(2R,3S,4S,5S)-5-[1-(2-Cyanoethyl)-2,4-Dioxo-5-Pyrimidinyl]-4-Hydroxy-2-[[Hydroxy-[[(2R,3S,4R,5R)-4-Hydroxy-2-(Hydroxymethyl)-5-(5-Methyl-2,4-Dioxo-1-Pyrimidinyl)-3-Tetrahydrofuranyl]Oxy]Phosphoryl]Oxymethyl]-3-Tetrahydrofuranyl] Hydrogen Phosphate; [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-Amino-6-Keto-3H-Purin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-5-(4-Amino-2-Keto-Pyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Yl]Methyl [(2R,3S,4S,5S)-5-[1-(2-Cyanoethyl)-2,4-Diketo-Pyrimidin-5-Yl]-2-[[[(2R,3S,4R,5R)-5-(2,4-Diketo-5-Methyl-Pyrimidin-1-Yl)-4-Hydroxy-2-Methylol-Tetrahydrofuran-3-Yl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-4-Hydroxy-Tetrahydrofuran-3-Yl] Hydrogen Phosphate
• Molecular Formula: C₄₁H₅₃N₁₃O₃₁P₄
• Molecular Weight: 1347.83
• CAS Registry Number: 76939-72-5
• SMILES: [C@@H]6(O[P](OC[C@H]2O[C@@H](N1C=CC(=NC1=O)N)[C@H](O)[C@@H]2O[P](OC[C@H]5O[C@@H]([N]3C4=C(N=C3)C(=O)N=C(N4)N)[C@H](O)[C@@H]5O[P](O)(O)=O)(O)=O)(O)=O)[C@H](O[C@H]([C@@H]6O)C7=CN(C(=O)NC7=O)CCC#N)CO[P](O[C@H]8[C@@H](O)[C@@H](O[C@@H]8CO)N9C=C(C(=O)NC9=O)C)(O)=O
• InChI: 1S/C41H53N13O31P4/c1-14-7-53(41(65)49-32(14)60)36-23(57)27(16(9-55)79-36)83-87(69,70)75-10-17-28(22(56)26(78-17)15-8-51(5-2-4-42)39(63)50-33(15)61)84-88(71,72)77-12-19-30(25(59)35(80-19)52-6-3-20(43)46-40(52)64)85-89(73,74)76-11-18-29(82-86(66,67)68)24(58)37(81-18)54-13-45-21-31(54)47-38(44)48-34(21)62/h3,6-8,13,16-19,22-30,35-37,55-59H,2,5,9-12H2,1H3,(H,69,70)(H,71,72)(H,73,74)(H2,43,46,64)(H,49,60,65)(H,50,61,63)(H2,66,67,68)(H3,44,47,48,62)/t16-,17-,18-,19-,22+,23-,24-,25-,26+,27-,28-,29-,30-,35-,36-,37-/m1/s1
• InChIKey: CZILPAOFCGAVFI-CFUQOIHVSA-N