[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl (4-Hydroxy-2,4-Dioxo-1,3,5-Trioxa-2,4-Diphosphacyclohex-2-Yl) Hydrogen Phosphate
[CAS# 30100-88-0]

Identification

• Name: [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl (4-Hydroxy-2,4-Dioxo-1,3,5-Trioxa-2,4-Diphosphacyclohex-2-Yl) Hydrogen Phosphate
• Synonyms: [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl (4-Hydroxy-2,4-Dioxo-1,3,5-Trioxa-2$L^{5},4$L^{5}-Diphosphacyclohex-2-Yl) Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl (4-Hydroxy-2,4-Dioxo-1,3,5-Trioxa-2$L^{5},4$L^{5}-Diphosphacyclohex-2-Yl) Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Keto-3H-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl (4-Hydroxy-2,4-Diketo-1,3,5-Trioxa-2$L^{5},4$L^{5}-Diphosphacyclohex-2-Yl) Hydrogen Phosphate
• Molecular Formula: C₁₁H₁₆N₅O₁₄P₃
• Molecular Weight: 535.19
• CAS Registry Number: 30100-88-0
• SMILES: [C@@H]1(O)[C@@H]([C@H](O[C@H]1[N]3C2=C(C(N=C(N2)N)=O)N=C3)CO[P](O[P]4(OCO[P](O4)(=O)O)=O)(=O)O)O
• InChI: 1S/C11H16N5O14P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-25-31(20,21)29-33(24)27-3-26-32(22,23)30-33/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H3,12,14,15,19)/t4-,6-,7-,10-,33?/m1/s1
• InChIKey: XVJWPFGDFPZUAU-IVYUSGJDSA-N

Properties

• Density: 2.736g/cm³ (Cal.)
• Boiling point: 902.837°C at 760 mmHg (Cal.)
• Flash point: 499.818°C (Cal.)