[(1R,6R,8R,9R)-8-[6-(Butanoylamino)-8-Sulfanylidene-7H-Purin-9-Yl]-3-Hydroxy-3-Oxo-2,4,7-Trioxa-3-Phosphabicyclo[4.3.0]Nonan-9-Yl] Butanoate
[CAS# 34409-10-4]

Identification

• Name: [(1R,6R,8R,9R)-8-[6-(Butanoylamino)-8-Sulfanylidene-7H-Purin-9-Yl]-3-Hydroxy-3-Oxo-2,4,7-Trioxa-3-Phosphabicyclo[4.3.0]Nonan-9-Yl] Butanoate
• Synonyms: [(1R,6R,8R,9R)-8-[6-(Butanoylamino)-8-Thioxo-7H-Purin-9-Yl]-3-Hydroxy-3-Oxo-2,4,7-Trioxa-3$L^{5}-Phosphabicyclo[4.3.0]Nonan-9-Yl] Butanoate; Butanoic Acid [(1R,6R,8R,9R)-3-Hydroxy-3-Oxo-8-[6-(1-Oxobutylamino)-8-Thioxo-7H-Purin-9-Yl]-2,4,7-Trioxa-3$L^{5}-Phosphabicyclo[4.3.0]Nonan-9-Yl] Ester; Butyric Acid [(1R,6R,8R,9R)-8-(6-Butyramido-8-Thioxo-7H-Purin-9-Yl)-3-Hydroxy-3-Keto-2,4,7-Trioxa-3$L^{5}-Phosphabicyclo[4.3.0]Nonan-9-Yl] Ester
• Molecular Formula: C₁₈H₂₄N₅O₈PS
• Molecular Weight: 501.45
• CAS Registry Number: 34409-10-4
• SMILES: [C@H]12O[C@H]([C@H](OC(CCC)=O)[C@@H]1O[P](OC2)(=O)O)N3C(NC4=C3N=CN=C4NC(CCC)=O)=S
• InChI: 1S/C18H24N5O8PS/c1-3-5-10(24)21-15-12-16(20-8-19-15)23(18(33)22-12)17-14(30-11(25)6-4-2)13-9(29-17)7-28-32(26,27)31-13/h8-9,13-14,17H,3-7H2,1-2H3,(H,22,33)(H,26,27)(H,19,20,21,24)/t9-,13-,14-,17-/m1/s1
• InChIKey: OKDBZYGQWTWGHH-KRQFVHPKSA-N

Properties

• Density: 1.58g/cm³ (Cal.)